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Evaluation of anticancer effect in vitro and in vivo of iridium(III) complexes on gastric carcinoma SGC-7901 cells.

PMID: 31202128
Accepted Manuscript Evaluation of anticancer effect in vitro and in vivo of iridium(III) complexes on gastric carcinoma SGC-7901�cells Wen-Yao Zhang, Yang-Jie Wang, Fan Du, Miao He, Yi-Ying Gu, Lan Bai, Lin-Lin Yang, Yun-Jun Liu PII: S0223-5234(19)30520-3 DOI: https://doi.org/10.1016/j.ejmech.2019.06.003 Reference: EJMECH 11406 To appear in: European Journal of Medicinal Chemistry Received Date: 18 April 2019 Revised Date: 23 May 2019 Accepted Date: 2 June 2019 Please cite this article as: W.-Y. Zhang, Y.-J. Wang, F. Du, M. He, Y.-Y. Gu, L. Bai, L.-L. Yang, Y.-J. Liu, Evaluation of anticancer effect in vitro and in vivo of iridium(III) complexes on gastric carcinoma SGC-7901�cells, European Journal of Medicinal Chemistry (2019), doi: https://doi.org/10.1016/ j.ejmech.2019.06.003. This is a PDF file of an unedited manuscript that has been accepted for publication. As a service to our customers we are providing this early version of the manuscript. The manuscript will undergo copyediting, typesetting, and review of the resulting proof before it is published in its final form. Please note that during the production process errors may be discovered which could affect the content, and all legal disclaimers that apply to the journal pertain. ACCEPTED MANUSCRIPT Graphical abstract Three new iridium(III) complexes were synthesized and characterized. The cytotoxicity in vitro and in vivo was investigated. The complexes show high AC C EP TE D M AN U SC RI PT anticancer activity in vitro and in vivo. ACCEPTED MANUSCRIPT Submitted to Eur J Med Chem. Evaluation of anticancer effect in vitro and in vivo of iridium(III) RI PT complexes on gastric carcinoma SGC-7901 cells Wen-Yao Zhanga, Yang-Jie Wanga, Fan Dua, Miao Hea, Yi-Ying Gua, Lan Baia, a M AN U SC Lin-Lin Yangb,*, Yun-Jun Liua,c* School of Pharmacy, Guangdong Pharmaceutical University, Guangzhou, 510006, P.R. China Department of Pediatrics, Guangdong Women and Children Hospital, Guangzhou 510000, P.R. China School of Chemistry and Chemical Engineering, Guangdong Pharmaceutical EP c TE D b AC C University, Zhongshan, 528458, P.R. China. *Corresponding author. E-mail address: fy_yanglinlin@126.com (L.L. Yang); 1 ACCEPTED MANUSCRIPT lyjche@gdpu.edu.cn (Y. J. Liu). Abstract This work mainly introduces the synthesis and characterization of three RI PT iridium(III) complexes [Ir(ppy)2(adppz)](PF6) (Ir-1), [Ir(bzq)2(addpz)](PF6) (Ir-2) and [Ir(piq)2(adppz)](PF6) (Ir-3). The complexes are more cytotoxic than cisplatin against tumor cell lines such as SGC-7901, A549, HeLa, Eca-109, HepG2 and BEL-7402. SC The toxicity test results indicated that complexes Ir-1, Ir-2 and Ir-3 can effectively inhibit the cell growth of SGC-7901 cells, and the measured IC50 values are 1.8 ± 0.4, M AN U 1.6 ± 0.3 and 0.8 ± 0.1 µM, respectively. AO/EB staining and flow apoptosis confirmed that SGC-7901 cells were caused apoptosis after being treated with the complexes. Along with the increase of endogenous ROS and Ca2+ levels, TE D mitochondrial membrane potential collapse and massive release of cytochrome c, it is fully demonstrated that these complexes induce apoptosis through ROS-mediated mitochondrial pathway. At the same time, the complex Ir-3 is outstanding in the EP inhibition of tumor growth in vivo. Combined with the above results, it provides a AC C favorable foundation for the future development of more effective anti-tumor drugs. Keywords: Iridium(III) complexes; Cytotoxicity in vitro and vivo; Apoptosis; Cell cycle arrest; western blot. 1. Introduction Cancer is the most deadly disease in the world today, with liver, stomach, lung, 2 ACCEPTED MANUSCRIPT ovary and rectal cancer being the most common cancers with high mortality [1-3]. The easy transfer of tumor cells and rapid and excessive proliferation are the main challenges of cancer treatment [4-7]. Therefore, the design and development of RI PT effective anti-tumor drugs with outstanding tumor cytotoxicity and apoptotic rate and better inhibition of tumor spread have attracted much attention in the field of drug research and development. At present, metal platinum drugs (cisplatin, carboplatin, SC oxaliplatin) can effectively treat various types of cancer and have been successfully M AN U applied clinically [8-13]. However, with the continuous use in the clinic, the serious toxic and side effects of platinum drugs, drug resistance and selectivity are quickly exposed to the public's field of vision [14-18]. This drawback has quickly stimulated the exploration of other metal drugs by various scientific research groups around the TE D world, and strived to find drugs that can reduce side effects, expand the spectrum of sensitive tumors, and try to overcome resistance. Among many metal drugs, organometallic iridium(III) complexes have been paid great attention by virtue of their EP rich functionality, multiple oxygen states and excellent photosensitivity [18-23]. Some AC C iridium(III) complexes reveal high anticancer and antibacterial activity and can effectively inhibit the cancer cell proliferation [24-40]. To obtain more information on anticancer activity of iridium(III) complexes, in this paper, a 11-nitrodipyrido[3,2-a:2',3'-c]phenazine (NDPPZ) and its three iridium(III) complexes: (ppy [Ir(ppy)2(NDPPZ)](PF6) = 2-phenylpyridine, ligand Ir-1), [Ir(bzq)2(NDPPZ)](PF6) (bzq = benzo[h]quinolone, Ir-2) and [Ir(piq)2(NDPPZ)](PF6) (piq = 1-phenylisoquinoline, Ir-3, Scheme 1) were synthesized and characterized by 3 ACCEPTED MANUSCRIPT elemental analysis, ESI-MS, 1H NMR and 13C NMR. The cytotoxicity of the complexes against cancer SGC-7901, A549, HepG2, BEL-7402, Eca-109 and normal NIH3T3 cells was evaluated by 3-(4,5-dimethylthiazole)-2,5-diphenyltetraazolium RI PT bromide (MTT) methods. The cellular morphological apoptosis, cell substructure localization, Ca2+ level, cytochrome c content and cytoskeleton were detected and analyzed by high-content cell imaging system. Apoptosis rate, cell cycle arrest, ROS SC level and mitochondrial membrane potential into the SGC-7901 cells were detected. M AN U In addition, we have conducted research on tumor invasion assay and molecular protein expression in order to further understand the apoptotic mechanism. The results of nude mice experiments further illustrate the inhibitory effect of iridium complexes on tumor cell growth, and effectively support the possibility that iridium complexes TE D will become clinical anti-tumor drugs in the future. Finally, we hope this work can contribute to the development of anti-cancer drugs. EP 2. Results and discussion AC C 2.1. In vitro growth inhibitory activity The anticancer activities of complexes (Ir-1-Ir-3) were evaluated against six tumor cell lines: SGC-7901 (human gastric cancer cell line), A549 (human pulmonary adenocarcinoma cell), HeLa (human cervical carcinoma cell line), Eca-109 (human esophageal cancer cell line), HepG2 (Human hepatocellular liver carcinoma cell line), BEL-7402 (Human hepatocellular liver carcinoma cell line)) and normal cell NIH3T3 4 ACCEPTED MANUSCRIPT (3T3-Swiss albino) using MTT methods [41-43]. Cisplatin was used as a positive control. The IC50 values of the complexes toward the above cell lines are listed in Table 1. As an expectation, ligand NDPPZ shows low or no cytotoxicity toward the RI PT selected cancer cells. From table 1, all the complexes show strong toxicity against the cancer cell lines, especially SGC-7901 cells with a low IC50 value of 1.8 ± 0.4 µM for Ir-1, 1.6 ± 0.3 µM for Ir-2 and 0.8 ± 0.1 µM for Ir-3. In addition, the results also SC indicate that antitumor activity of the complexes follows the order of Ir-3 > Ir-2 > M AN U Ir-1 toward SGC-7901 cells. Complex 3 reveals the highest cytotoxicity in vitro among the three complexes against SGC-7901 and A549 cells. According to our previous work [41], we infer that this may be caused by large hydrophobicity of piq compared with ppy or bzq, which makes it easy for complex 3 to enter into the cells. TE D On the other hand, -NO2 as substituent group may increase the hydrophobicity of the complexes. Hence, these complexes exhibit high anticancer activity toward the selected cancer cells. However, for A549 cells, the anticancer activity of the EP complexes follows the order of Ir-3 > Ir-1 > Ir-2. Hence, we conclude that different AC C complexes show different anticancer effect on the different cancer cells. In addition, the complexes reveal higher cytotoxic activity than cisplatin against the selected cancer cells under identical conditions. Because the complexes are sensitive to SGC-7901 cell, therefore, this cell line was selected for undergoing the following experiments. In order to observe whether the luminescence spectra of the complexes perturb the green fluorescence in the all cell experiments, the luminescence spectra of complexes Ir-1, Ir-2 and Ir-3 were determined in PBS solution at ambient 5 ACCEPTED MANUSCRIPT temperature. As shown in Fig. S1 (supporting information), Ir-1, Ir-2 and Ir-3 can emit at 599 nm, 595 nm and 605 nm, respectively. Whereas the emission wavelengths of DCHF-DA for ROS, JC-1 for mitochondrial membrane potential, Fluo-3AM for RI PT intracellular Ca2+ concentration and cyto c are 525 nm, 529 525 nm and 454 nm, respectively. Hence, the emission data of the complexes do not perturb the cell SC experiments. M AN U 2.2. Location and change of mitochondrial membrane potential (MMP) The MTT data indicated that the Ir(III) complexes Ir-1, Ir-2 and Ir-3 have significant antiproliferative activity. As one of the most important subcellular structures, mitochondria participate in cellular energy production and apoptotic TE D signaling pathways [44]. To affirm whether the mitochondria are a target, we used tracer dye Mito Tracker ® Deep Red FM (Thermo Fisher, 100 nM) [45] to further EP explore whether the complexes locate at the mitochondria. As shown in Fig. 1A, the mitochondria were stained red by Mito Tracker Red FM, complexes Ir-1, Ir-2 and AC C Ir-3 emitted green fluorescence when SGC-7901 cells were treated with 2.0 µM of Ir-1, Ir-2 and 1.0 µM of Ir-3 for 6 h. It is worth noting when we overlay the red and green images, we will surprisingly find that the two images can be completely integrated. In other words, these complexes have a certain degree of targeting to mitochondria. It is well known that the earliest change in apoptosis is the decrease in 6 ACCEPTED MANUSCRIPT mitochondrial membrane potential. To investigate whether these metal complexes induce apoptosis in mitochondria-mediated manner, We measured the change of mitochondrial membrane by loading SGC-7901 cells with fluorescent probe JC-1 RI PT (5,5',6,6'-tetrachloro-1,1',3,3'-tetraethylbenzimidazolocarbocyanine iodide) [46,47]. It is convenient to detect the change of mitochondrial membrane potential according to the change of fluorescent color. When the mitochondrial membrane potential is at a SC high potential, JC-I can accumulate in the mitochondrial matrix and emit red M AN U fluorescence. Conversely, if it is not able to accumulate in the mitochondrial matrix, the JC-1 monomer will emit green fluorescence. As depicted in Fig. 1B, It is clear that the red fluorescence was gradually replaced by green fluorescence on addition of Ir(III) complexes into SGC-7901 cells. Therefore, the experimental results indicate that TE D complexes Ir-1-Ir-3 can cause destruction of mitochondrial membrane integrity and decrease in transmembrane potential in SGC-7901 cells. Thus the results confirmed that mitochondria are involved in mediating apoptosis. EP To investigate whether there is a correlation between mitochondrial membrane AC C potential and reactive oxygen species, the changes in the mitochondrial membrane potential caused by the complexes in the presence of NAC [48] were further quantified. The relative ratio of red/green fluorescence intensity after the complexes treated SGC-7901 cells was determined by flow cytometry, which in turn reflected the mitochondrial depolarization ratio. As shown in Fig. 1C, in the control (a) or in the presence of NAC (b), the ratios of red/green are 11.97 and 19.41, respectively. Treatment of SGC-7901 cells with 1.0 µM of Ir-1 (c), 2.0 µM of Ir-1 (d) and Ir-1 (2.0 7 ACCEPTED MANUSCRIPT µM) + NAC (8 µM) (e), 1.0 µM of Ir-2 (f), 2.0 µM of Ir-2 (g) and Ir-2 (2.0 µM) + NAC (8 µM) (h), 0.5 µM of Ir-3 (i), 1.0 µM of Ir-3 (g) and Ir-3 (1.0 µM) + NAC (8 µM) (k) for 24 h, the ratios of the red/green fluorescence are 1.24, 0.095 and 0.81 for RI PT Ir-1, 0.91, 0.16 and 0.33 for Ir-2, 2.98, 0.38 and 1.68 for Ir-3, respectively. According to the above experimental data, we can summarize two conclusions: (I) the complexes (Ir-1, Ir-2 and Ir-3) exhibited dose tolerance to induce mitochondrial membrane SC potential collapse. (II) we can clearly see that in the presence of NAC, the red/green M AN U fluorescence ratio increases significantly compared with the complexes alone. The results indicate that NAC has an inhibitory effect on the collapse of mitochondrial membrane potential. Therefore, the accumulation of active oxygen will accelerate the TE D decrease of mitochondrial membrane potential. 2.3. Intracellular ROS measurements Endogenous reactive oxygen species (ROS) are considered to be key factors in EP cell signaling pathways, especially in terms of apoptosis and inflammation [49-51]. AC C Regulating the homeostasis of reactive oxygen species in the body has become an important research direction for antitumor. In order to gain a deep understanding of the anti-tumor mechanism of these complexes, we used the specific fluorescent probe DCFH-DA to detect changes in the reactive oxygen species in SGC-7901 cells. As shown in Fig. 2A, in the control (a), a weakly green fluorescence points could be observed. However, SGC-7901 cells were incubated with Rosup (b, positive control), 2.0 µM of Ir-1 (c), 2.0 µM of Ir-2 (d) and 1.0 µM of Ir-3 (e) for 24 h, a number of 8 ACCEPTED MANUSCRIPT green fluorescence points were found notably. Moreover, we further quantified the fluorescence intensity of the treated cells by flow cytometry. As see from Fig. 2B, SGC-7901 cells were exposed to Ir-1-Ir-3 for 24 h in the absence or presence of NAC, RI PT the DCF fluorescent intensity increases 28.86, 16.81 and 19.55 times than that in the control, and the effect of Ir-1-Ir-3 on the ROS levels were higher than Rosup group. The data obtained from Fig.2A and 2B suggest that these complexes can significantly SC increase the level of cellular reactive oxygen species, and that the complex Ir-1 M AN U induces the production of reactive oxygen species more strongly than other complexes. The results demonstrate that NAC inhibits the production of cellular ROS. Superoxide anion is one of the important components of intracellular ROS, which can cause damage to DNA and RNA at high concentrations. The determination of TE D intracellular superoxide anion content was performed using fluorescent probe dihydroethidium (DHE) [52]. The probe DHE will be dehydrogenated by the intracellular superoxide anion to form the ethidium. Ethidium produces clear, bright EP red fluorescence when combined with DNA or RNA. As shown in Fig. 2C, in the AC C control (a), weak red fluorescence could be observed. However, SGC-7901 cells were incubated with 2.0 µM of Ir-1 (b), 2.0 µM of Ir-2 (c) and 1.0 µM of Ir-3 (d) for 24 h, a plentiful of red fluorescence points were observed clearly. To quantitatively compare the effects of complexes on O2·‒ levels, the DHE fluorescent intensity was determined by ImageXpress Micro XLS system (MD company, US) in the presence or absence of NAC. As shown in Fig. 2D, SGC-7901 cells were exposed to Ir-1-Ir-3 for 24 h, the DHE fluorescent intensity increases 70.80, 62.17 and 89.09 times than 9 ACCEPTED MANUSCRIPT that in the control. The obtained results indicate that complexes can significantly increase the level of O2•– in SGC-7901 cells, while NAC can inhibit the production of O2•– in cells. RI PT As a reactive oxygen molecule, NO plays an important role in the anti-tumor process. The endogenous NO level of cells can be conveniently detected using the fluorescent probe 3-amino-4-aminomethyl-2',7'-difluorescein diacetate (DAF-FMDA). SC As indicated in Fig. 2E, treatment of SGC-7901 cells displays an obvious green M AN U fluorescence after incubation with complexes (Ir-1-Ir-3) in comparison with the untreated cells. Then, we also quantitatively evaluate the endogenous NO levels. As shown in Fig. 2F, SGC-7901 cells were exposed to Ir-1-Ir-3 for 24 h, the DAF-FMDA fluorescent intensity increases 1.09, 1.81 and 2.24 times than the control. TE D Combined with the data above, complexes can increase the intracellular ROS levels. As a major member of the MAPK pathway, P38 MAPK plays an important role in the regulation of various physiological signals such as cell stress, inflammation, EP apoptosis and cell cycle [53-57]. High levels of the intracellular ROS can activate the AC C downstream protein P38 to induce apoptosis. Activation of P38 protein is essential for inducing cell apoptosis. Therefore, we assayed the expression of P38 protein after the treatment of SGC-7901 cells with complexes Ir-1-Ir-3 by western blotting. See from Fig. 2G, we can clearly observe that the protein expression of P38 is significantly up-regulated after 24 h of exposure of SGC-7901 cells to the complexes. Therefore, these results showed that the complexes can increase the intracellular ROS level, and then induced apoptosis of SGC-7901 cells through ROS-P38 signaling pathway. 10 ACCEPTED MANUSCRIPT 2.4. Apoptosis assay with AO/EB and Annex V/PI double staining methods The MTT results indicated that the complexes have a significant effect on RI PT reducing the proliferation of SGC-7901 cells. To further understand the effect on apoptosis, the AO/EB and Annex V/PI double staining methods [58-60] were carried out to assess the changes in nuclear morphology and the degree of apoptosis. SC SGC-7901 cells stained with acridine orange (AO) and ethidium bromide (EB) are M AN U shown in Fig. 3A. In the control (a), the living cells were stained bright green and exhibited homogeneous nuclei staining in spots. After the treatment of SGC-7901 cells with 1.0 µM of Ir-1 (b), 1.0 µM Ir-2 (c), and 0.5 µM Ir-3 (d) for 24 h, the apoptotic morphological features such as cell blebbing, nuclear shrinkage, chromatin TE D condensation and fragmentation, as well as red necrotic cells, were observed. In order to more accurately quantify the effect of apoptosis, flow cytometry was used to study the proportion of apoptosis in cells treated with the complexes. As show in Fig. 3B, EP quantitative results showed that the early apoptosis rate of cells in SGC-7901 cells (a) AC C treated with Ir-1 (b, 1.0 µM), Ir-2 (c, 1.0 µM) and Ir-3 (d, 0.5 µM) for 48 h was 8.36%, 13.50% and 11.20%, respectively. The results indicate that the complexes can induce early apoptosis in SGC-7901 cells. 2.5. DNA damage assay Elevated levels of intracellular ROS mediate DNA oxidative damage and ultimately induce apoptosis [61-63]. Comet assay as a most commonly used means to 11 ACCEPTED MANUSCRIPT assess genotoxicity was implemented in current study to evaluate the complexes inducing DNA damage. As shown in Fig. 4, it is clearly to see no DNA damage in the control (a). However, after SGC-7901 cells were incubated with 1.0 µM of Ir-1 (b), RI PT 1.0 µM of Ir-2 (c) and 0.5 µM of Ir-3 (d) for 24 h, obviously and clearly-formed comets were observed. The results demonstrate that the complexes can induce DNA SC damage which further triggers apoptosis. M AN U 2.6. Autophagy induced by the complexes Recent studies have shown that there is a close relationship between autophagy and the occurrence of tumor cells, especially when the cells are autophagic, which can cause tumor cell apoptosis [64]. To further explore the mechanism of apoptosis TE D induced by the complex, the assessment of intracellular autophagy in SGC-7901 was detected by the specific dye monodansylcadaverine (MDC), and the intensity of fluorescence reflected the degree of autophagy [65]. The autophagy image is shown in EP Fig. 5A, we could find the weak fluorescence in the control (a). After the treatment of AC C SGC-7901 cells with Ir-1-Ir-3 for 24 h, bright green fluorescent cycles were observed, which suggests that complexes Ir-1-Ir-3 can induce autophagy with the formation of autophagic vacuoles. The process of autophagy is always accompanied by some key protein expression such as LC3, Beclin-1 and p62. The proteins LC3-II and Beclin-1 are directly involved in the formation of autophagosomes, and the content of LC3-II is directly proportional to the content of autophagic vesicles [66]. As a substrate for autophagosome formation, the level of protein p62 will decrease when a large amount 12 ACCEPTED MANUSCRIPT of autophagy occurs. Therefore, Western blotting was used to assess the expression of individual proteins in SGC-7901 cells. As depicted in Fig. 5B, after SGC-7901 cells were treated with the complexes, the expression level of p62 protein was significantly RI PT down-regulated, whereas the expression levels of Beclin-1 and LC3-II showed an increasing trend, and the LC3-II/LC3-I ratio increased significantly. The results of the data indicate that the complexes can induce autophagy. SC It is well known that the relationship between autophagy and the proliferation of M AN U tumor cells is twofold. On one hand, autophagy can prompt cell proliferation; On the other hand, autophagy can inhibit the cell proliferation. To understand the relationship between autophagy and cell proliferation, the viability of SGC-7901 cells was assessed by the MTT method in the presence of 3-MA or NAC. As shown in Fig. 6, in TE D the presence of NAC (Ir-1-Ir-3 + NAC, yellow line) and 3-MA (Ir-1-Ir-3 + 3MA, purple line), NAC induce an increase of the cell viability compared with Ir-1-Ir-3 (blue line), but 3-MA induces more cell death. All of the above data indicate that EP autophagy prompts cell proliferation, whereas high levels of reactive oxygen species AC C (ROS) accelerate cell death. 2.7. Determination of intracellular Ca2+ levels It is currently accepted that the transduction of intracellular related signals and the implementation of the pre-apoptotic phase are inseparable from the involvement of Ca2+ [67]. High levels of reactive oxygen species (ROS) will open the mitochondrial permeability transition pores and will increase calcium uptake in the mitochondria. 13 ACCEPTED MANUSCRIPT Once Ca2+ overload occurs in the mitochondria, cytochrome c is released to activate caspase, and finally apoptosis will occur [68]. Therefore, we evaluate changes in intracellular Ca2+ levels after the treatment of SGC-7901 cells with the complexes RI PT using the specific fluorescent probe Fluo-3AM. As shown in Fig. 7A, the green fluorescence of the experimental group (c for Ir-1, d for Ir-2 and e for Ir-3) was significantly stronger than that of the control group (a). However, in the absence of SC Ca2+ free medium (b), the green fluorescence is similar to the control. Next, we M AN U further quantified the fluorescence intensity. It is apparent from Fig. 7B that the fluorescence intensity of the control group is lower than that of the complexes-treated groups, whereas in the absence Ca2+ free medium, the fluorescence intensity is slight high compared with the control. The data confirmed that the complexes can TE D significantly increase the intracellular Ca2+ level. 2.8. Release of cytochrome c EP As the main electron carrier in the mitochondrial respiratory chain, cytochrome c AC C is a key factor in cell signal transduction [69]. Cytochrome c, a key factor in the process of apoptosis, is released into the cytoplasm and can bind to apoptosis-related factors and activate caspase-9, thereby triggering apoptosis [70]. It can be seen from Fig. 8A that the green fluorescence after the treatment of SGC-7901 cells with the complexes (Ir-1-Ir-3) was significantly stronger than that of the control group. The results indicate that cytochrome c can be released from mitochondria after the treatment of SGC-7901 cells with the complexes. In addition, the integrated 14 ACCEPTED MANUSCRIPT fluorescent intensity/cell was determined by Multi Wavelength Cell Scoring module. See from Fig. 8B, the green fluorescence increases by 4.37 times for Ir-1, 3.79 times for Ir-2 and 4.58 times for Ir-3 than that in the control. The experimental results RI PT demonstrate that the complexes can induce a release of cytochrome c. 2.9. Cell invasion assays SC One of the main reasons for the lack of effective methods for cancer treatment is M AN U that tumor cells are easy to metastasize and spread [71]. Therefore, it is essential to evaluate the effects of the three complexes on inhibiting the metastatic spread of SGC-7901 cells. Invasion assay results are shown in Fig. 9A and B, and we can observe that these complexes have outstanding inhibitory effects on the invasion of TE D SGC-7901 cells. Additionally, the percentage of inhibiting the cell invasion is 51.5% for Ir-1, 49.3% for Ir-2 and 74.0% for Ir-3 after SGC-7901 cells were exposed to 2.0 µM of the complexes, respectively. It is interesting to note that all complexes exhibit EP excellent concentration-dependent manner for cell invasion inhibition. All the above AC C data results further reveal that the obtained complexes are effective on inhibiting cell migration. 2.10. Cell cycle analysis The current research reveals that anticancer drugs show different degrees and properties for the tumor cell cycle [72,73]. Through the evaluation of the degree of cell cycle damage of SGC-7901 cells, a deep understanding of the mechanism of 15 ACCEPTED MANUSCRIPT apoptosis induced by complexes. To investigate the effects of the complexes on the cell cycle, flow cytometry analysis of SGC-7901 cells treated with dye iodized pyridine was used. As shown in Fig.10, flow cytometry results showed that deal with RI PT complexes for 24 h caused distinguished accumulation of cells in G0/G1 phase. Compared with the control (43.95%, Fig. 10a), the percentage of SGC-7901 cells in G0/G1 phase increased by 50.87% for Ir-1 (b), 48.71% for Ir-2 (c) and 54.24% for SC Ir-3 (d) after treated with complexes for 24 h. The data clearly display that these 2.11. Tubulin polymerization assay M AN U complexes cause the cell cycle to be arrested at the G0/G1 phase. In large number of studies on the morphology of cytoskeleton, it is found that TE D changes in cytoskeletal structure are essential for the morphological changes of apoptotic cells [74]. Microtubules are not only the key in maintaining the morphological structure of cells, but also essential for the transport of substances and EP the transduction of signals [75]. Therefore, we labeled microtubules and cytoskeleton AC C by immunofluorescent methods to further explore the mechanism of inhibition of SGC-7901 cell growth by complexes. As shown in Fig. 11, there was no change in the morphology of the microtubules in the control cells (a), and a perfect fusiform shape was exhibited. However, after treatment with the complexes Ir-1 (b), Ir-2 (c) and Ir-3 (d) for 10 h, the cell microtubule structure exhibited a circular shape. The results confirmed that the complexes inhibited the microtubule polymerization and caused a significant change in the cytoskeleton morphology, eventually leading to cell 16 ACCEPTED MANUSCRIPT morphology collapse. 2.12. Assays of Bcl-2 family proteins by western blot RI PT To further clarify the apoptotic mechanism induced by the complexes, we examined the expression of related protein molecules by Western Blot assay [76,77]. The early key apoptotic factor caspase-3 mediates the entire apoptotic event of cells SC after being activated by substrate-cleaved PARP [78]. The P-p53 tumor-associated M AN U gene, a cell-mediated signal transduction pathway plays an important role in regulating cell activities. As we all known, Bcl-2 and Bcl-xl inhibits apoptosis, whereas Bax, Bid and Bak stimulate apoptosis. As shown in Fig. 12, the results demonstrated that treatment of SGC-7901 cells with Ir-1-Ir-3 led to activate caspase TE D 3 and cleavage of PARP, which further confirms that the complexes can induce apoptosis in SGC-7901 cells. The treatment of SGC-7901 cells induces a decrease in the expression of phosphorylation of p53 (P-p53) and the antiapoptotic proteins Bcl-2 EP and Bcl-xL. Besides, the expression levels of Bax, Bid and Bak were up-regulated. AC C Although complex 3 exhibits the highest anticancer activity against SGC-7901 cells among the three complexes, owing to different proteins with different structures, therefore, different complexes cause different up-regulation or down-regulation toward Bak or Bcl-xL. These results indicate that the complexes induce apoptosis through regulating the expression of Bcl-2 family proteins. 2.13. In vivo antitumor effect 17 ACCEPTED MANUSCRIPT The results of a series of in vitro experiments confirmed that the complexes showed excellent inhibitory effects on the proliferation against the tested tumor cells. The LD50 value measured by the 10-day acute toxicity test for Ir-3 is 8.4 mg/Kg. Next, RI PT we implanted SGC-7901 cells into nude mice and grew corresponding transplanted tumors to further evaluate the inhibitory effect of Ir-3 in vivo. The corresponding tumor volume and weight were measured and recorded in the control group, cisplatin SC (positive group) and nude mice treated with 0.75 mg/kg and 1.50 mg/kg Ir-3 per day. M AN U As can be clearly seen from the data of Fig. 13A-D, after 7 days of treatment with Ir-3, the tumor growth inhibition effect was significantly higher than that of the control group. The inhibiting percentages of tumor growth induced by cisplatin, 0.75 mg/kg and 1.50 mg/kg are 30.71%, 37.97% and 43.93%, respectively (Fig. 13D). TE D Complex Ir-3 displays obvious antitumor activity, and the tumor inhibition rate is higher than cisplatin under identical condition. The results indicate that complex Ir-3 reveals a concentration-dependent manner to inhibit the tumor growth. EP Through the pathological analysis of tumors and tissues in Fig. 14, the following AC C results can be obtained: in the blank control group, the lungs of the nude mice were congested with ablation of the alveolar septum, emphysema and local alveolar plaque hemorrhage. In the positive group, there were also symptoms such as pulmonary congestion and emphysema, but there were also lace-like changes in the tracheal wall and scattered small metastases. The lungs of nude mice treated with the complexes showed extensive alveolar hemorrhage except for the same condition as the positive group. In addition, there was no significant difference between the hearts of nude 18 ACCEPTED MANUSCRIPT mice in each group, which showed local myocardial eosinophilic changes and edema fractures. Similarly, we also observed that the liver tissue of each group showed visible focal cancer metastasis, small piece of hepatocyte necrosis and small piece of RI PT hemorrhage. The glomeruli of the three groups of nude mice showed congestion, tubular edema and interstitial siltation. There was no difference in brain tissue of each group of nude mice showing mild congestion and edema. At the same time, it can be SC observed that the tumor capsule is intact in the blank group, the growth is vigorous, M AN U the division phase is clearly visible, and the large-scale necrosis in the tumor. The tumor performance of the positive group was basically the same as that of the blank control, but the range of tumor necrosis was significantly reduced. The results after treatment with the complexes were not significantly different from those of the TE D positive groups. Therefore, complex Ir-3 may become a potent anti-tumor drug candidate in the future. EP 3. Conclusions AC C In the current study, three new compounds [Ir(ppy)2(NDPPZ)](PF6) (Ir-1), [Ir(bzq)2(NDPPZ)](PF6) (Ir-2) and [Ir(piq)2(NDPPZ)](PF6) (Ir-3) were synthesized, characterized and evaluated for biological activity. The experimental data showed that the three complexes have the most prominent inhibitory effect on SGC-7901 cell proliferation. In vitro studies have shown that complexes can enhance endogenous ROS and calcium levels, thereby mitigating mitochondrial mode potential and inducing apoptosis in SGC-7901 cells. These complexes are excellent in inhibiting the 19 ACCEPTED MANUSCRIPT migration of tumor cells and inhibiting their growth at the G0/G1 phase. At the same time, the DNA damage of the cells is further explained by the results of the comet assay and the molecular expression level of the cleavage PARP. In addition, the RI PT complexes can also activate caspase-3 by promoting the release of cytochrome c in mitochondria, thereby inducing the regulation of Bcl-2 family protein expression. Finally, the in vivo activity evaluation results showed that the complex Ir-3 has a SC significant inhibitory effect on tumor growth. In summary, the results of the above M AN U data indicate that the complexes induce apoptosis in SGC-7901 cells through the following three pathways (Fig. 15): (I) The complexes can significantly increase the level of endogenous reactive oxygen species (ROS) in the cells, and the excessive accumulation of ROS induces the production of autophagy, resulting in apoptosis; (II) TE D Excessive reactive oxygen species cause Ca2+ loading after opening of the mitochondrial membrane permeability transition pore. At the same time, mitochondrial function is further destroyed, causing a large release of cytochrome c, EP leading to apoptosis; (III) The complexes damage cellular DNA by altering the AC C expression of PARP protein, and block cell division in G0/G1 phase, promoting apoptosis. Hence, this work will be beneficial to the future anti-tumor mechanism and design of new Ir(III) complexes. 4. Experimental 4.1 Materials and methods 2-phenylpyridine, benzo[h]quinoline, 1-phenylisoquinoline, 1,10-phenanthroline, 20 ACCEPTED MANUSCRIPT 4-nitrobenzene-1,2-diamine were purchased from Sigma-Aldrich and used without further purification unless otherwise noted. Ultrapure MilliQ water was used in all experiments. FBS and RPMI 1640 were purchased from Gibco company. Fluorescent RI PT dye kits and related consumables are sourced from Beyotime Biotechnology. The cancer SGC-7901, A549, HeLa, Eca-109, HepG2, BEL-7402 and normal NIH3T3 cell line were purchased from the American Type Culture Collection. IrCl3.3H2O was SC purchased from the Kunming Institution of Precious Metals. M AN U Microanalysis (C, H, and N) was carried out with a PerkinElmer 240Q elemental analyzer. Electrospray ionization mass spectra (ESI-MS) were recorded on a LCQ system (Finnigan MAT, USA) using acetonitrile as the mobile phase. The spray voltage, tube lens offset, capillary voltage and capillary temperature were set at 4.50 TE D kV, 30.00 V, 23.00 V and 200 ℃, respectively, and the quoted m/z values are for the major peaks in the isotope distribution. 1H NMR and 13C NMR spectra were recorded on a Varian-500 spectrometer with DMSO-d6 as a solvent and tetramethylsilane AC C EP (TMS) as an internal standard at 500 MHz at room temperature. 4.2. Synthesis of complexes 4.2.1. Synthesis of complex [Ir(ppy)2(NDPPZ)]PF6 (Ir-1) A mixture of cis-[Ir(ppy)2Cl]2 (0.28 g, 0.25 mmol) [79] and NDPPZ [80] (0.164 g, 0.50 mmol) were dissolved in dichloromethane and methanol mixed solution (VCH2Cl2: VCH3OH = 2:1), then the mixture was refluxed under argon for 6 h to appear a clear red brown solution. And then the solution was cooled to room temperature, a 21 ACCEPTED MANUSCRIPT large amount of yellow precipitated product appeared after the dropwise addition of ammonium hexafluorophosphate and stirring for 2 h. The crude complex was purified by column chromatography on neutral alumina with dichloromethane-acetone (1:3, RI PT v/v) as eluent. After removing the solvent under reduced pressure and further drying, a bright yellow pure complex was obtained. Yield: 82%. Anal. Calc for C40H25N7O2IrPF6: C, 49.38; H, 2.59; N, 10.08%. Found: C, 49.25; H, 2.69 N, 10.02%. H NMR (DMSO-d6, 500 MHz) (Fig. S2a, supporting information): δ 9.72 (dd, 2H, J SC 1 M AN U = 5.5, J = 4.5 Hz), 9.23 (d, 1H, J = 2.5 Hz), 8.77 (d, 1H, J = 7.0 Hz), 8.69 (d, 1H, J = 9.5 Hz), 8.33 (d, 2H, J = 5.0 Hz), 8.28 (d, 2H, J = 8.0 Hz), 8.72-8.18 (m, 2H), 7.96 (d, 2H, J = 7.5 Hz), 7.91 (t, 2H, J = 8.0 Hz), 7.67 (t, 2H, J = 6.0 Hz), 7.09-7.04 (m, 4H), 6.97 (t, 2H, J = 7.5 Hz), 6.28 (d, 2H, J = 7.5 Hz). 13C NMR (DMSO-d6, 125 MHz) TE D (Fig. S3a, supporting information): 166.85, 152.56, 152.41, 150.42, 150.14, 149.65, 149.51, 148.85, 144.08, 143.78, 142.66, 142.19, 140.58, 138.97, 135.69, 135.48, 131.56, 131.25, 130.47, 130.43, 128.94, 128.88, 125.57, 125.35, 125.22, 123.92, EP 122.68, 120.12. ESI-MS (CH3CN): 828.0 ([M ‒ PF6]+). HRMS (CH3CN): 828.1678 AC C ([M ‒ PF6]+) (Fig. S4a, supporting information). 4.2.2. Synthesis of complex [Ir(bzq)2(NDPPZ)]PF6 (Ir-2) Obtaining this complex by a method similar to that described for the synthesis of complex Ir-1, with [Ir(bzq)2Cl]2∙2H2O [79] in place of [Ir(ppy)2Cl]2∙2H2O. Yield: 76%. Anal. Calc for C44H25N7O2IrPF6: C, 51.77; H, 2.47; N, 9.60%. Found: C, 51.89; H, 2.35; N, 9.71%. 1 H NMR (DMSO-d6, 500 MHz) (Fig. S2b, supporting 22 ACCEPTED MANUSCRIPT information): δ 9.70 (d, 2H, J = 8.0 Hz), 9.23 (d, 1H, J = 2.5 Hz), 8.78 (d, 1H, J = 6.5 Hz), 8.68 (d, 1H, J = 9.0 Hz), 8.53 (d, 2H, J = 8.0 Hz), 8.30 (t, 2H, J = 5.0 Hz), 8.14-8.07 (m, 4H), 7.98 (d, 2H, J = 9.0 Hz), 7.87 (d, 2H, J = 9.0 Hz), 7.58 (d, 2H, J = RI PT 8.0 Hz), 7.52-7.49 (m, 2H), 7.22 (t, 2H, J = 7.5 Hz), 6.31 (d, 2H, J = 7.0 Hz). 13C NMR (DMSO-d6, 125 MHz) (Fig. S3b, supporting information): 156.32, 153.09, 152.94, 150.85, 150.57, 149.38, 148.85, 146.29, 143.77, 142.67, 142.21, 140.57, SC 140.35, 137.81, 135.71, 135.48, 133.86, 131.55, 130.43, 130.38, 129.85, 129.59, M AN U 128.93, 128.87, 128.62, 126.81, 125.57, 125.35, 124.34, 122.81, 120.66. ESI-MS (CH3CN): 876.0 ([M ‒ PF6]+). HRMS (CH3CN): 876.1687 ([M ‒ PF6]+) (Fig. S4b, supporting information). TE D 4.2.3. Synthesis of complex [Ir(piq)2(NDPPZ)]PF6 (Ir-3) The complex is obtained by the same method as described in the synthesis of complex Ir-1, with [Ir(piq)2Cl]2∙2H2O [79] in place of [Ir(ppy)2Cl]2∙2H2O. Yield: 78%. EP Anal. Calc for C48H29N7O2IrPF6: C, 53.73; H, 2.72; N, 9.13%. Found: C, 53.82; H, AC C 2.79; N, 9.01%. 1H NMR (DMSO-d6, 500 MHz) (Fig. S2c, supporting information): δ 9.73 (d, 2H, J = 6.5 Hz), 9.20 (d, 1H, J = 2.5 Hz), 9.02 (d, 2H, J = 8.5 Hz), 8.76 (d, 1H, J = 6.5 Hz), 8.67 (d, 1H, J = 9.5 Hz), 8.40 (d, 2H, J = 8.0 Hz), 8.20-8.15 (m, 4H), 8.05 (t, 2H, J = 6.5 Hz), 7.88 (t, 4H, J = 7.5 Hz), 7.56 (t, 2H, J = 6.5 Hz), 7.50 (dd, 2H, J = 6.0, J = 6.5 Hz), 7.18 (t, 2H, J = 7.5 Hz), 6.98 (t, 2H, J = 7.0 Hz), 6.28 (d, 2H, J = 7.5 Hz). 13C NMR (DMSO-d6, 125 MHz) (Fig. S3c, supporting information): 167.88, 152.87, 152.52, 152.36, 150.24, 149.95, 148.83, 145.43, 143.77, 142.65, 142.19, 23 ACCEPTED MANUSCRIPT 141.21, 140.57, 136.67, 135.76, 135.54, 132.22, 131.68, 131.55, 130.79, 130.73, 130.55, 130.49, 129.51, 128.97, 128.92, 127.76, 126.53, 125.63, 125.54, 125.34, 122.65, 122.21. ESI-MS (CH3CN): 928.07 ([M ‒ PF6]+). HRMS (CH3CN): 928.2034 RI PT ([M ‒ PF6]+) (Fig. S4c, supporting information). 4.3. Cytotoxicity assay in vitro SC Cancer cells suspension were seeded in 96-well microarray plates (1 × 104 cells M AN U per well) and incubated overnight at 37 °C in a 5% CO2 incubator. All tested complexes were dissolved in DMSO, and the final concentration of the complexes ranged from 3.125-100 µM. The 96-well plates were incubated for 48 hours at 37 °C in a 5% CO2 incubator. When the incubation is complete and the culture in the wells TE D is removed, add 90 µL of the culture medium and 10 µL of the MTT dye solution (20 µL, 5 mg/mL) to each well. After 4 h, buffer (100 µL) containing dimethylformamide (50%) and sodium dodecyl sulfate (20%) was added to solubilize the MTT formazan. EP The microplate reader was used to measure the absorbance of each well at a AC C wavelength of 490 nm. The IC50 values were determined by plotting the percentage of viable cells versus concentration on a logarithmic graph and reading off the concentration at which 50% of cells remain viable relative to the control. Each set of experiments must be repeated at least three times to calculate the average. 4.4. Localization assay of the complex in the mitochondria SGC-7901 cells were placed in 12-well microassay culture plates (1 × 105 cells 24 ACCEPTED MANUSCRIPT per well) and grown overnight at 37 oC in a 5% CO2 incubator. The compounds of the corresponding concentration were added to the wells at 37 oC in a 5% CO2 incubator for 9 h and the cells were stained with MitoTracker Deep Red FM (150 nM) at 37 oC RI PT for 30 min. Upon completion of the incubation, the wells were washed three times with ice-cold PBS. After discarding the culture medium, the cells were imaged under M AN U 4.5. Mitochondrial membrane potential (MMP) assay SC ImageXpress Micro XLS system (MD company, US). SGC-7901 cells in 12-well plates were treated with complexes Ir-1-Ir-3 for 24 h, and then washed three times with 500 µL of cold PBS per well. The cancer cells are separated by using trypsin-EDTA solution. 1 µg/mL of JC-1 TE D (5,5',6,6'-tetrachloro-1,1',3,3'-tetraethyl-imidacarbocyanine iodide) was used to dye the cells at room temperature for 20 minutes in the dark. The cells were immediately centrifuged to remove the supernatant. Then the cell pellets were suspended in PBS EP and imaged under ImageXpress Micro XLS system (MD company, US), and the ratio AC C of red/green fluorescence intensity was determined by flow cytometry. 4.6. Reactive oxygen species (ROS) detection 4.6.1. Intracellular ROS levels detection The specific fluorescent probe 2,7-dichloro-dihydrofluorescein diacetate (DCFH-DA) was used to investigate the changes of intracellular ROS levels. SGC-7901 cells were placed in a 12-well plate at a density of 1.5 × 105 per well. After 25 ACCEPTED MANUSCRIPT 24 h, the medium in the wells was replaced with medium containing the corresponding concentration of Ir-1-Ir-3 and incubation for 24 h. Finally, the cells pellets were suspended in PBS and imaged under ImageXpress Micro XLS system 4.6.2. Intracellular superoxide anion detection SC cytometry. RI PT (MD company, US), and the DCF fluorescence intensity was calculated by flow M AN U The level of superoxide anion in cells is detected by DHE (Dihydroethidium) as a fluorescent probe. SGC-7901 cells were placed in a 12-well plate at a density of 1.5 × 105 per well. After 24 h, the medium in the wells was replaced with medium containing the corresponding concentration of Ir-1-Ir-3 and incubation for 24 h. The TE D cells were then treated in the dark for 30 min with PBS solution containing 10 µM DHE dye. Finally, the cells are imaged and the respective fluorescence intensities are EP calculated by using the ImageXpress Micro XLS system (MD company, US). AC C 4.6.3. Intracellular nitric oxide level detection DAF-FM DA (3-amino-4-aminomethyl-2',7'-difluorescein diacetate was used as fluorescence probe to determine the intracellular nitric oxide levels. SGC-7901 cells with a density of 1.5 × 105 per well were seeded in 12 wells and incubated overnight in an incubator. Next, replace the medium in the 12-well plate with the medium containing the corresponding concentration of Ir-1-Ir-3 and continue to be incubated for 24 h. Finally, the cells are imaged and the respective fluorescence intensities are 26 ACCEPTED MANUSCRIPT calculated by using the ImageXpress Micro XLS system (MD company, US). 4.7. Apoptosis assay by AO/EB staining methods RI PT Acridine orange and ethidium bromide (AO/EB) staining was used to detect the apoptotic morphology of SGC-7901 cells. SGC-7901 cells were placed in a 12-well plate at a density of 1.5 × 105 per well. After 24 h, the medium in the wells was SC replaced with medium containing the corresponding concentration of Ir-1-Ir-3 and M AN U incubation for 24 h. Then the cells in the wells were washed with cold PBS, the cells were dyed by acridine range (AO) and ethidium bromide (EB) (AO: 100 µg/mL, EB: 100 µg/mL) for 10 min in the dark. The cells were imaged by ImageXpress Micro TE D XLS system (MD company, US). 4.8. Apoptosis assay by flow cytometry SGC-7901 cells in the 6-well plate were treated with Ir-1-Ir-3 and collected by EP using a trypsin-EDTA solution. After the supernatant was removed and the cells were AC C washed and stained with PBS solution containing 500 mg/mL pyridine iodide (PI) and 1 mg/mL annexin V-FITC for 20 min in a dark. The fluorescence was measured at 530 nm using 488 nm excitation with an FACS Calibur flow cytometer (Beckman Dickinson & Co., Franklin Lakes, NJ). A minimum of 10,000 cells were analyzed per sample. 4.9. DNA damage assay 27 ACCEPTED MANUSCRIPT DNA damage was investigated by means of comet assay. SGC-7901 cells in culture medium were incubated with complexes Ir-1, Ir-2 and Ir-3 at 37 °C for 24 h. The cells were harvested by a trypsinization process at 24 h. A total of 100 µL of 0.5% RI PT normal agarose in PBS was dropped gently onto a fully frosted microslide, covered immediately with a coverslip, and then placed at 4 °C for 10 min. The coverslip was removed after the gel has been fixed. 50 µL of the cell suspension (200 cells/µL) was SC mixed with 50 µL of 1% low melting agarose preserved at 37 °C. A total of 100 µL of M AN U this mixture was applied quickly on top of the gel, coated over the microslide, covered immediately with a coverslip, and then placed at 4 °C for 10 min. The coverslip was again removed after the gel has been fixed. A third coating of 50 µL of 0.5% low melting agarose was placed on the gel and allowed to place at 4 °C for 15 min. After TE D solidification of the agarose, the coverslips were removed, and the slides were immersed in an ice-cold lysis solution (2.5 M NaCl, 100 mM EDTA, 10 mM Tris, 90 mM sodium sarcosinate, NaOH, pH 10, 1% Triton X-100 and 10% DMSO) and EP placed in a refrigerator at 4 °C for 2 h. All of the above operations were performed AC C under low lighting conditions to avoid additional DNA damage. After the removal of the lysis solution, the slides were placed horizontally in an electrophoresis chamber. The reservoirs were filled with an electrophoresis buffer (300 mM NaOH, 1.2 mM EDTA) until the slides were just immersed in the buffer solution, and the DNA was allowed to unwind for 30 min in the electrophoresis solution. Then the electrophoresis was carried out at 25 V and 300 mA for 20 min. After electrophoresis, the slides were removed, and washed thrice in a neutralization buffer (400 mM Tris, HCl, pH 7.5). 28 ACCEPTED MANUSCRIPT Nuclear DNA was stained with 20 µL of EtBr (20 µg/mL) in the dark for 20 min. The slides were washed in chilled distilled water for 10 min to neutralize the excess alkali, air-dried and scored for comets by fluorescence microscopy. A total of 10 comets on 4.10. Autophagy induced by the complexes RI PT each gel were scored. SC SGC-7901 cells were placed into a 12-well plate and incubate overnight. Replace M AN U the medium in the plate with a new medium containing the corresponding concentration of Ir-1-Ir-3 and incubate for 24 h at 37 °C in a 5% CO2 incubator. After the incubation was completed, the medium in the wells was removed and the cells were washed three times with cold PBS. The plated cells were then stained with MDC TE D (monodansylcadaverine) solution (50 mM) for 20 minutes at 37 °C. Finally, the cells were imaged using the ImageXpress Micro XLS system (MD, US). EP 4.11. Detection of Ca2+ levels AC C SGC-7901 cells in 12-well plates were incubated with the fluorescent probe Fluo-3AM for 24 h after treatment with Ir-1-Ir-3 to detect changes in intracellular Ca2+ levels. Fluo-3MA is easily cleaved by esterase to form Fluo-3, which will produce strong fluorescence when combined with Ca2+. Fluorescent dyes in the wells that are not bound to the cells are washed three times with cold PBS. Finally, SGC-7901 cells were imaged by ImageXpress Micro XLS system (MD, US) and the fluorescence intensity of each well was calculated. 29 ACCEPTED MANUSCRIPT 4.12. Release of cytochrome c SGC-7901 cells were seeded in a 12-well plate and incubated overnight. Then RI PT cells were treated with different concentrations of the complexes for 24 h. Subsequently, the cells were fixed with ice-cold immunol staining fix solution for 30 min at room temperature. After blocking cells with immunol staining blocking buffer SC for 1 h, the cells were treated with the primary antibody against cytochrome c (1:50 M AN U dilution) overnight at 4 oC. Next, the plate was washed with immunol staining wash buffer three times and probed with Alexa Fluor 488-Labeled Goat Anti-Mouse IgG (1:500 dilution) in the dark for 1 h at room temperature. Finally, the cells were washed with immunol staining wash buffer three times and the cell nuclei were TE D stained with DAPI. The images were obtained using ImageXpress Micro XLS system, and Multi Wavelength Cell Scoring module was used to analyze the data. The integrated intensity/cell which represents the fluorescence intensity of each cell was EP used to measure the release of cyto-c. The fluorescence intensity of each cell was AC C calculated as the total fluorescence intensity divided by the number of cells. 4.13. Matrigel invasion assay The BD Matrigel invasion chamber was used to investigate the ability of complexes to inhibit tumor cell invasion. After the matrix glue was placed in the invading chamber and solidified at 37 oC, the serum-free medium containing SGC-7901 cells and the corresponding concentration of Ir-1-Ir-3 was placed in the 30 ACCEPTED MANUSCRIPT upper chamber. After incubation for 24 h, the cells were fixed with 4% paraformaldehyde and stained with 0.1% crystal violet. After removing the uninvaded cells in the upper chamber, the invading cells were photographed by optical RI PT microscope and the number was recorded. The experimental data were taken from the average of three independent experiments. SC 4.14. Cell cycle arrest studies M AN U SGC-7901 cells with a density of 5 × 105 per well were plated in 6-well plates (Costar, Corning Corp, New York) and incubated until tightly attached. After the incubation, RPMI 1640 medium containing 10% FBS in the wells was removed and replaced with a new medium containing the corresponding concentration of Ir-1-Ir-3. TE D After incubating for 24 h, the cell strain was obtained by trypsinization, and the cells were washed with cold PBS. After being fixed with 75% alcohol, 20 µL of RNAse (0.2 mg / mL) and 20 µL of propidium iodide (0.02 mg / mL) were suspended from AC C EP the cell pellet and incubated for 30 min at room temperature. 4.15. Effects of the complexes on microtubule network SGC-7901 cells in 12-well plates were treated with Ir-1-Ir-3 for 24 h, and the cells were fixed with immunostaining fixative solution for 30 min. After removing the fixative solution, the cells were washed three times with cold PBS and incubated with the immunostaining blocking solution for 1 h at room temperature. After incubation and washing, SGC-7901 cells were incubated with anti-rabbit monoclonal 31 ACCEPTED MANUSCRIPT anti-α-tubulin antibody (1:100 dilution) overnight at 4 °C. After washing the cells three times with PBST, the cells were incubated with anti-rabbit FITC-conjugated IgG antibody (1:500 dilution) for 1 h, and then the nuclei were stained with Hoechst RI PT 33258. The cells was imaged and analyzed by ImageXpress Micro XLS system (MD, US). SC 4.16. Western blotting assay M AN U When the SGC-7901 cells in the 6-well plate were attached and grown at a high density, the medium containing the corresponding concentration of Ir-1-Ir-3 was replaced with the original medium and incubation was continued for 24 h. Rapidly obtain cell protein suspension by cell lysis buffer on ice bath, then perform low TE D temperature high speed centrifugation for 15 min. After obtaining the supernatant, the concentration of the corresponding protein was determined by BCA (bicinchoninic acid) working solution. Add these processed proteins to the same amount of protein EP for sodium dodecyl sulfate-polyacrylamide gel electrophoresis using a micro syringe. AC C The separation gel was transferred to a PVDF membrane, which was then blocked with TBST buffer containing 5% skim milk powder for 4 h. The PVDF membrane was washed four times with TBST buffer after overnight at 4 °C with the specific antibody selected for specificity. The labeled secondary antibody was incubated with the PDVF membrane bound to the primary antibody for 1 h at room temperature. The blots were visualized using Amersham ECL Plus western blotting detection reagents according to the manufacturer's instructions. To assess the presence of comparable 32 ACCEPTED MANUSCRIPT amounts of protein in each lane, the membranes were stripped finally to detect the β-actin. RI PT 4.17. Acute toxicity assay Healthy Kunming (KM) mice (6-8 weeks old) weighing 18-22 g were housed in rooms in which the temperature was approximately 22-24 oC, with a relative humidity SC of 40-50%, and in a 12 h light-dark cycle was used. Sterile food and water were M AN U provided according to institutional guidelines. All animals were provided by the Laboratory Animal Center of Guangdong Pharmaceutical University. All animal procedures were approved by the Animal Ethical Committee of Guangdong Pharmaceutical University. Prior to each experiment, the mice were fasted overnight TE D and allowed free access to water. Various doses of Ir-3 ranging from 1 to 10 mg/kg dissolved in a 0.5% DMSO were administered intraperitoneally to different groups of healthy KM mice; each group contained 6 mice. After the compound had been EP administered, the mice were observed continuously for the first 2 h for any gross AC C behavioral changes or death, intermittently for the next 24 h and thereafter for 10 days to determine the onset of any delayed effects. All animals were sacrificed at the 10 days after drug administration and checked macroscopically for possible damage to the heart, liver, and kidneys. Mice that died immediately following drug administration were also examined for any possible organ damage. 4.18. Antitumor activity assay 33 ACCEPTED MANUSCRIPT Mice with human tumor xenografts (HOS) were provided by the Laboratory Animal Center of Sun Yat-Sen University. Different doses of 0.75 and 1.50 mg/kg of Ir-3 were injected intraperitoneally into mice of different group (each group contained RI PT 6 mice) once a day for seven consecutive days beginning 24 h after inoculation. This dose was the maximum tolerated dose based on our preliminary studies. Cisplatin (2 mg/kg) was used as a positive control. Control mice were injected with the vehicle. SC Compounds were administered by exact body weight, with the injection volume of M AN U 200 µL. The weights of the animals were recorded every day. All animals were sacrificed on the eighth days after tumor inoculation, and the tumors were excised and weighed. The inhibition rate was calculated as follow: [(C - T)/C] × 100% TE D T is the average tumor weight of the treated group and C is the average tumor weight of the negative control group [81]. EP 4.19. Ir-3 on histopathological study AC C In order to evaluate the degree of damage of Ir-3 to tumor tissues and other normal organs in nude mice, when the animals were sacrificed, the tumor, brain, heart, lung, liver and kidney of nude mice were taken and fixed with 4% paraformaldehyde for 24 hours. After fixation, each tissue was embedded in paraffin and cut into 5 µm sections. 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Chem. 12 (2004) 4613-4623. 43 Captions for Schemes and Figures RI PT ACCEPTED MANUSCRIPT Table 1 IC50 (µM) values of complexes toward selected cell lines. SC Scheme 1 Synthetic route of complexes Ir-1, Ir-2 and Ir-3 M AN U Fig. 1 (A) Location assays of the complexes in the mitochondria. (B) The change in the mitochondrial membrane potential after SGC-7901 cells (a) were treated with CCCP (b, positive control), 2.0 µM Ir-1 (c) and 1.0 µM Ir-2 (d) and Ir-3 (e) for 24 h. (C) The ratio of red/green fluorescence intensity was determined TE D after SGC-7901 cells (a), SGC-7901 + NAC (b) were incubated with complexes Ir-1 (c, 1.0 µM), Ir-1 (d, 2.0 µM), Ir-1 (2.0 µM) + NAC (e); Ir-2 EP (f, 1.0 µM), Ir-2 (g, 2.0 µM), Ir-2 (2.0 µM) + NAC (h) and Ir-3 (i, 1.0 µM), Ir-2 (j, 2.0 µM), Ir-2 (2.0 µM) + NAC (k) for 24 h. AC C Fig. 2 Intracellular ROS was detected in SGC-7901 cells (a) exposure to ROSUP (b, positive control), 2.0 µM of Ir-1 (c), Ir-2 (d) and 1.0 µM of Ir-3 (e) for 24 h. (B) the DCF fluorescence intensity was determined after SGC-7901 cells were exposed to ROSUP and 2.0 µM of Ir-1, Ir-2 and 1.0 µM of Ir-3 in the absence or presence of NAC for 24 h. (C) O2•‒ level was detected in SGC-7901 cells (a) exposure to 2.0 µM of Ir-1 (b), Ir-2 (c) and 1.0 µM of Ir-3 (d) for 24 h. (D) the DHE fluorescence intensity was determined after 44 ACCEPTED MANUSCRIPT SGC-7901 cells were exposed to 2.0 µM of Ir-1, Ir-2 and 1.0 µM of Ir-3 in the absence or presence of NAC for 24 h. (E) NO level was detected in SGC-7901 cells (a) exposure to 2.0 µM of Ir-1 (b), Ir-2 (c) and 1.0 µM of RI PT Ir-3 (d) for 24 h. (F) the DAF-FMDA fluorescence intensity was determined after SGC-7901 cells were exposed to 2.0 µM of Ir-1, Ir-2 and 1.0 µM of Ir-3 in the absence or presence of NAC for 24 h. (G) The expression of p38MAPK SC induced by 2.0 µM of Ir-1, Ir-2 and 1.0 µM of Ir-3 for 24 h. *P < 0.05 M AN U represents significant differences compared with control. Fig. 3 (A) Apoptosis assays of SGC-7901 cells (a) exposed to 2.0 µM of Ir-1 (b), Ir-2 (c) and 1.0 µM of Ir-3 (d) for 24 h and the cell nuclei were stained with AO/EB. (B) The apoptotic percentage of SGC-7901 cells (a) were treated with TE D 2.0 µM of Ir-1 (b), Ir-2 (c) and 1.0 µM Ir-3 (d) for 48 h. Fig. 4 Comet assays of SGC-7901 (a) exposure to 2.0 µM of Ir-1 (b), Ir-2 (c) and 1.0 µM of Ir-3 (d) for 24 h. EP Fig. 5 (A) Autophagy was assayed after SGC-7901 cell (a) was treated with 2.0 µM AC C of Ir-1 (b), Ir-2 (c) and 1.0 µM of Ir-3 (d) for 24 h. (B) The expression of p62, Beclin-1 and LC3 while SGC-7901 cells were exposed to 2.0 µM of Ir-1 (b), Ir-2 (c) and 1.0 µM of Ir-3 (d) for 24 h. Fig. 6 Relationship between cell viability and ROS or autophagy after SGC-7901 cells were incubated with 2.0 µM of Ir-1 (b), Ir-2 (c) and 1.0 µM of Ir-3 (d) in the absence or presence of NAC or 3-MA for 24 h. Fig. 7 (A) Intracellular Ca2+ levels were assayed after SGC-7901 cells (a) were 45 ACCEPTED MANUSCRIPT exposed to Ca2+ free medium (b), 2.0 µM of Ir-1 (c), Ir-2 (d) and 1.0 µM of Ir-3 (e) for 24 h. (B) Fluo-3 fluorescent intensity compared with the control was determined after SGC-7901 cells were treated with Ca2+ free medium, 2.0 µM of RI PT Ir-1, Ir-2 and 1.0 µM of Ir-3 for 24 h. Fig. 8 (A) The release of cytochrome c was assayed after SGC-7901 cells (a) were SC exposed to 2.0 µM of Ir-1, Ir-2 and 1.0 µM of Ir-3 for 24 h. (B) The integrated M AN U fluorescent intensity/cell compared with control was determined after the treatment of SGC-7901 cells with 2.0 µM of Ir-1, Ir-2 and 1.0 µM of Ir-3 for 24 h. *P < 0.05 represents significant differences compared with control. Fig. 9 (A) Cell invasion of SGC-7901 cells (a) that have migrated through the TE D Matrigel induced by 2.0 µM of Ir-1 (b), Ir-2 (c) and 1.0 µM of Ir-3 (d) for 24 h. (B) Inhibiting percentage of cell invasion induced by different concentration of complexes Ir-1, Ir-2 and Ir-3 for 24 h. *P < 0.05 represents significant EP differences compared with control. AC C Fig. 10 Cell cycle distribution of SGC-7901 cells (a) exposure to 2.0 µM of Ir-1 (b), Ir-2 (c) and 1.0 µM of Ir-3 (d) for 24 h. Fig. 11 Assays of microtubules network of SGC-7901 cells (a) induced by 2.0 µM of Ir-1 (b), Ir-2 (c) and 1.0 µM of Ir-3 (d) for 24 h. Fig. 12 (A) Western blot analysis of p53, Cleaved PARP, caspase 3, Bcl-2 family protein in SGC-7901 cells treated with 2.0 µM of Ir-1, Ir-2 and 1.0 µM of Ir-3 for 24 h. β-actin was used as internal control. 46 ACCEPTED MANUSCRIPT Fig. 13 The in vivo antitumor activity of complex Ir-3 against SGC-7901 xenograft model (A) Relative volume of tumor. (B) Photographs of tumor from treatment groups and vehicle group. (C) Tumor weight (Mean ± SD) g after RI PT the tumor was treated with the complex Ir-3 for 7 days. (D) Inhibiting percentage of tumor growth induced by cisplatin and different concentrations of complex Ir-3. *P < 0.05 represents significant differences compared with SC control. M AN U Fig. 14 Effect of cisplatin and complex Ir-3 on the tissue: Lung, heart, liver, brain and tumor compared to the control group. AC C EP TE D Fig. 15 The apoptotic mechanism induced by the complexes Ir-1, Ir-2 and Ir-3. 47 RI PT ACCEPTED MANUSCRIPT Table 1 IC50 values of the complexes toward the selected cancer cell lines A549 HeLa Eca-109 NDPPZ Ir-1 Ir-2 Ir-3 Cisplatin 82.1 ± 4.3 1.8 ± 0.4 1.6 ± 0.3 0.8 ± 0.1 3.6 ± 0.5 > 100 3.6 ± 0.2 4.2 ± 0.8 3.4 ± 0.2 7.5 ± 1.3 82.8 ± 3.5 3.6 ± 0.6 4.1 ± 1.1 4.1 ± 0.2 7.0 ± 1.0 81.6 ± 4.4 4.9 ± 0.5 5.7 ± 0.5 4.5 ± 1.2 11.2 ± 0.6 TE D EP AC C HepG2 BEL-7402 SC SGC-7901 > 200 5.2 ± 0.5 6.3 ± 1.4 5.7 ± 1.3 12.5 ± 1.5 M AN U Complex > 200 5.7 ± 0.7 5.5 ± 0.8 4.4 ± 1.2 10.8 ± 1.6 NIH 3T3 > 200 6.4 ± 1.0 6.1 ± 0.9 8.3 ± 1.7 ND AC C EP TE D M AN U SC RI PT ACCEPTED MANUSCRIPT AC C EP TE D M AN U SC RI PT ACCEPTED MANUSCRIPT AC C EP TE D M AN U SC RI PT ACCEPTED MANUSCRIPT AC C EP TE D M AN U SC RI PT ACCEPTED MANUSCRIPT AC C EP TE D M AN U SC RI PT ACCEPTED MANUSCRIPT AC C EP TE D M AN U SC RI PT ACCEPTED MANUSCRIPT AC C EP TE D M AN U SC RI PT ACCEPTED MANUSCRIPT AC C EP TE D M AN U SC RI PT ACCEPTED MANUSCRIPT AC C EP TE D M AN U SC RI PT ACCEPTED MANUSCRIPT AC C EP TE D M AN U SC RI PT ACCEPTED MANUSCRIPT AC C EP TE D M AN U SC RI PT ACCEPTED MANUSCRIPT AC C EP TE D M AN U SC RI PT ACCEPTED MANUSCRIPT AC C EP TE D M AN U SC RI PT ACCEPTED MANUSCRIPT AC C EP TE D M AN U SC RI PT ACCEPTED MANUSCRIPT AC C EP TE D M AN U SC RI PT ACCEPTED MANUSCRIPT AC C EP TE D M AN U SC RI PT ACCEPTED MANUSCRIPT AC C EP TE D M AN U SC RI PT ACCEPTED MANUSCRIPT AC C EP TE D M AN U SC RI PT ACCEPTED MANUSCRIPT AC C EP TE D M AN U SC RI PT ACCEPTED MANUSCRIPT AC C EP TE D M AN U SC RI PT ACCEPTED MANUSCRIPT AC C EP TE D M AN U SC RI PT ACCEPTED MANUSCRIPT AC C EP TE D M AN U SC RI PT ACCEPTED MANUSCRIPT AC C EP TE D M AN U SC RI PT ACCEPTED MANUSCRIPT AC C EP TE D M AN U SC RI PT ACCEPTED MANUSCRIPT AC C EP TE D M AN U SC RI PT ACCEPTED MANUSCRIPT AC C EP TE D M AN U SC RI PT ACCEPTED MANUSCRIPT AC C EP TE D M AN U SC RI PT ACCEPTED MANUSCRIPT AC C EP TE D M AN U SC RI PT ACCEPTED MANUSCRIPT AC C EP TE D M AN U SC RI PT ACCEPTED MANUSCRIPT ACCEPTED MANUSCRIPT Highlights The iridium(III) complexes were synthesized and characterized. The cytotoxicity in vitro was studied by MTT method RI PT The apoptosis, cell cycle arrest and intracellular ROS levels were assayed AC C EP TE D M AN U SC The effect of the complex on the tumor growth was evaluated