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Synthesis, Emission Characteristics, Cellular Studies, and Bioconjugation Properties of Luminescent Rhenium(I) Polypyridine Complexes with a Fluorous Pendant

Article pubs.acs.org/Organometallics Synthesis, Emission Characteristics, Cellular Studies, and Bioconjugation Properties of Luminescent Rhenium(I) Polypyridine Complexes with a Fluorous Pendant * Man-Wai Louie, Alex Wing-Tat Choi, Hua-Wei Liu, Bruce Ting-Ngok Chan, and Kenneth Kam-Wing Lo Institute of Molecular Functional Materials (Areas of Excellence Scheme, University Grants Committee (Hong Kong)) and Department of Biology and Chemistry, City University of Hong Kong, Tat Chee Avenue, Kowloon, Hong Kong, People's Republic of China * S Supporting Information ABSTRACT: Inthisarticle,wereportthephotophysicalandbiologicalpropertiesofnewluminescentrhenium(I)polypyridine fluorous complexes. The complexes [Re(N ∧ N)(CO) (py-Rf-NH )](PF ) (py-Rf-NH = 3-amino-5-(N-((3-perfluorooctyl)- 3 2 6 2 ∧ propyl)aminocarbonyl)pyridine; N N = 1,10-phenanthroline (phen) (1a), 3,4,7,8-tetramethyl-1,10-phenanthroline (Me -phen) 4 (2a),4,7-diphenyl-1,10-phenanthroline(Ph -phen)(3a))containafluorouspendantandaprimaryamineformodification.They 2 ∧ have been converted to the isothiocyanate complexes [Re(N N)(CO) (py-Rf-NCS)](PF ) (py-Rf-NCS = 3-isothiocyanato-5- 3 6 (N-((3-perfluorooctyl)propyl)aminocarbonyl)pyridine; N ∧ N = phen (1b), Me -phen (2b), Ph -phen (3b)) with thiophosgene. 4 2 The isothiocyanate complexes have been reacted with ethylamine, a model substrate, yielding the thiourea complexes [Re- (N ∧ N)(CO) (py-Rf-TU-Et)](PF ) (py-Rf-TU-Et = 3-ethylthioureidyl-5-(N-((3-perfluorooctyl)propyl)aminocarbonyl)pyridine; 3 6 N ∧ N=phen(1c),Me -phen(2c),Ph -phen(3c)).Uponirradiation,allofthesefluorouscomplexesexhibitedintenseandlong- 4 2 livedgreen-to-yellowtripletmetal-to-ligandcharge-transfer(3MLCT)(dπ(Re)→π*(N ∧ N))emissioninfluidsolutionsat298K andinrigidglassat77K.Thelipophilicity,cellularuptakeproperties,andcytotoxicityoftheamineandthioureacomplexeshave been studied. Results of MTT assays showed that the less lipophilic fluorous complexes displayed higher cytotoxicity. The isothiocyanate complexes 1b−3b have been used to label glutathione (GSH), bovine serum albumin (BSA), branched poly(ethyleneimine)(bPEI,averageM w =25kDa),andpoly-L-lysine(Poly-K,M w >30kDa);thephotophysicalpropertiesofthe resultant conjugates have been examined. Additionally, we have demonstrated that the GSH conjugates can be readily isolated and purified with fluorous solid phase extraction. The uptake of complex 3c and the conjugate BSA-3c by HeLa cells has also been studied by laser-scanning confocal microscopy. Furthermore, the DNA-binding and polyplex-formation properties of the conjugates bPEI-3c and Poly-K-3c have been investigated. ■ INTRODUCTION synthesis,3 and labeling of specific peptide subsets for enrichment An interesting characteristic of highly fluorinated compounds (or using FSPE and analysis by mass spectrometry.4 Additionally, fluorouscompounds)istheirhighfluorophilicity,whichoriginates various glycosphingolipids,5 nicotinamide adenine dinucleotides,6 from the strong and selective fluorine−fluorine interactions. This andsurfactants7havebeenmodifiedbyafluorousmoietyforsolid- importantpropertyhasledtothedevelopmentofseparationtech- phase isolation and fluorous solvent extraction. The fluorous tech- niques, including fluorous liquid−liquid extraction and fluorous nology has also been utilized for biochemical applications, such as solid phase extraction (FSPE), which can be utilized to separate fluorous-labeledspeciesfromunlabeledcomponents.1−4Thefluo- Special Issue: Organometallics in Biology and Medicine roustechnologyhasbeenutilizedinbiologicalapplications,suchas thepurificationandisolationofsyntheticDNAfragments,2termina- Received: May2, 2012 tionofpeptidechainsresultingfromincompletesolid-phasepeptide Published: July2, 2012 ©2012AmericanChemicalSociety 5844 dx.doi.org/10.1021/om3003575|Organometallics2012,31,5844−5855 Organometallics Article the fabrication of microarrays in the studies of protein−ligand Chart 1. Structures of the Rhenium(I) Polypyridine binding interactions and enzyme activity; for example, different Complexes carbohydratesappendedwithafluoroustaghavebeenspottedona fluorous-modifiedglassslideandscreenedwithfluorescentlylabeled carbohydrate-bindingproteins.8Fluorous-coatedslidesimmobilized with fluorous-tagged biotin have also been used to probe Cy5- labeled avidin.9 Additionally, fluorous-based peptide microarrays havebeenconstructedtoexaminethepeptide-cleavagepropertiesof serine proteases.10 Despite the above studies, only a limited number of reports on fluorouscompoundswithfluorescencepropertieshaveappearedin the literature.11−14 Most of these studies are confined to organic fluorophores11 and lanthanide chelates,12 whereas related work on luminescent transition-metal polypyridine fluorous complexes is very limited.13,14 There are three reasons for the derivatization of metalcomplexeswithafluorouspendant.First,thependantrenders the complexes to be more hydrophobic, which may perturb their photophysical, biomolecular binding and labeling, and cellular up- take properties. Second, biomolecules modified with luminescent transition-metal fluorous complexes can be isolated and purified by fluorous liquid−liquid extraction and FSPE. Third, the labeled biomolecules can be readily studied by various optical methods as wellas19F-NMRspectroscopy,whoseapplicationsinchemicalbio- logy have been focused with increasing interest.15 Recently, we have reported new fluorous bioconjugation reagents derived from luminescentiridium(III)andrhenium(I)polypyridinecomplexes.14 We have now extended the study of the rhenium(I) system and investigatedtheeffectsofthefluorouspendantsanddiimineligands onthephotophysicalandbiologicalpropertiesofaseriesofrelated ∧ complexes. The complexes [Re(N N)(CO)(py-Rf-NH)](PF) 3 2 6 (py-Rf-NH = 3-amino-5-(N-((3-perfluorooctyl)propyl)amino- 2 ∧ carbonyl)pyridine;N N=1,10-phenanthroline(phen)(1a),3,4,7,- 8-tetramethyl-1,10-phenanthroline (Me-phen) (2a), 4,7-diphenyl- 4 1,10-phenanthroline (Ph-phen) (3a)) contain a fluorous pendant 2 and a primary amine for modification (Chart 1). They have been ∧ convertedtotheisothiocyanatecomplexes[Re(N N)(CO)(py-Rf- 3 NCS)](PF) (py-Rf-NCS = 3-isothiocyanato-5-(N-((3-perfluoroo- 6 ∧ ctyl)propyl)aminocarbonyl)pyridine;N N=phen(1b),Me-phen 4 (2b),Ph 2 -phen(3b))withthiophosgene.Theisothiocyanatecom- 3-(perfluorooctyl)propylamine with 5-aminonicotinic acid N- plexeshavebeenreactedwithethylamine,amodelsubstrate,yield- hydroxysuccinimidyl ester14b,16a in DMF at room temperature. ∧ i ( n p g y- t R h f e -T t U hi - o E u t re = a 3 c - o e m th p yl l t e h x i e o s ur [ e R id e( y N l-5- N (N )( -( C ( O 3- ) p 3 e ( r p fl y u - o R r f o -T oc U ty -E l) t p ) r ] o ( p P y F l 6 ) ) - R ph e e a n ct , io M n e o -p f h [ e R n e , ( P N h ∧ N -p ) h ( e C n) O) w 3 i ( t C h H p 3 y C -R N f- ) N ]( H CF i 3 n SO re 3 fl ) u 16 xin ( g N ∧ T N HF = , ∧ 4 2 2 aminocarbonyl)pyridine; N N = phen (1c), Me 4 -phen (2c), Ph 2 - followedbyanionexchangewithKPF 6 andpurificationbycolumn phen (3c)). All of the complexes displayed intense and long-lived chromatography, afforded the luminescent rhenium(I) poly- 3MLCT (dπ(Re) → π*(N ∧ N)) emission upon irradiation. The pyridine fluorous amine complexes 1a−3a in moderate yields. lipophilicity,cellularuptakeproperties,andcytotoxicityoftheamine Thesecomplexeswereconvertedtotheisothiocyanatecomplexes andthioureacomplexeshavebeendetermined.Theresultsrevealed 1b−3b with thiophosgene, which were further reacted with a that the less lipophilic complexes showed higher cytotoxicity and model substrate ethylamine, yielding the thiourea com- higher cellular uptake efficiencies. The isothiocyanate complexes plexes1c−3c(SchemeS1,SupportingInformation).Allthecom- 1b−3b havebeenusedtolabelglutathione(GSH),bovineserum plexes were characterized by 1H NMR, positive-ion ESI-MS, and albumin (BSA), branched poly(ethyleneimine) (bPEI, average IR spectroscopy and gave satisfactory elemental analyses. The IR M w =25kDa),andpoly-L-lysine(Poly-K,M w >30kDa)toafford spectra of these complexes showed absorption bands from ca. luminescent conjugates. Additionally, we have demonstrated that 1200to1100cm −1,whichhavebeenassignedtoC−Fstretching theGSHconjugatescanbereadilyisolatedandpurifiedwithFSPE. ofthefluorouspendant.Allthefluorouscomplexeswereyellowin Laser-scanning confocal microscopy experiments indicated that color and displayed good solubility in common organic solvents, complex3candtheconjugateBSA-3cwereinternalizedintoHeLa suchasCHCl,acetone,andMeOH.Thefluorinecontentsofthe cellsefficiently.Furthermore,wehavefoundthattheDNA-binding complexesra 2 ng 2 edfrom25.1to30.8%,whicharegenerallyconsidered andpolyplex-formationpropertiesofbPEIandPoly-Kwereretain- aslightfluorouscompoundsthatcanbepurifiedbyFSPEusingcom- e■d after modificationwith complex 3b. mon organic solvents.17 The fluorous-free amine complexes [Re- ∧ (N N)(CO)(py-Et-NH)](PF) (py-Et-NH = 3-amino-5-(N- RESULTS AND DISCUSSION 3 2 ∧ 6 2 ethylaminocarbonyl)pyridine; N N = phen (1d), Me-phen (2d), 4 Synthesis. The fluorous pyridine amine ligand py-Rf-NH Ph-phen(3d)) (Chart1)havealsobeenpreparedforcomparison 2 2 was obtained from the nucleophilic substitution reaction of studies.18 5845 dx.doi.org/10.1021/om3003575|Organometallics2012,31,5844−5855 Organometallics Article Table 1. Photophysical Data of the Rhenium(I) Polypyridine Complexes complex medium(T/K) λ /nma τ/μsa Φ b complex medium(T/K) λ /nma τ/μsa Φ b em o em em o em 1a CHCl (298) 532 2.57 0.30 2c CHCl (298) 493sh,511 3.52 0.11 2 2 2 2 CHCN(298) 545 1.29 0.10 CHCN(298) 513 1.73 0.055 3 3 glassc(77) 507,532sh 11.91 glassc(77) 466(max),499, 142.60(34%), 1b CHCl (298) 527 1.91 0.11 533,577sh 43.39(66%) 2 2 CH 3 CN(298) 540 1.13 0.039 2dd CH 2 Cl 2 (298) 488sh,512 11.33 0.44 glassc(77) 466sh,498 10.20 CH 3 CN(298) 486sh,514 9.16 0.28 1c CHCl (298) 529 1.84 0.055 glassc(77) 467(max),501, 41.92(22%), 2 2 539sh 152.17(78%) CHCN(298) 542 1.21 0.042 3 3a CHCl (298) 544 6.60 0.29 glassc(77) 466sh,498 12.27 2 2 CHCN(298) 559 3.31 0.14 1dd CHCl (298) 530 2.65 0.30 3 2 2 glassc(77) 507,533sh 38.51 CHCN(298) 547 1.26 0.18 3 3b CHCl (298) 537 6.38 0.20 glassc(77) 502 11.19 2 2 CHCN(298) 550 2.11 0.074 2a CHCl (298) 495sh,513 4.48 0.31 3 2 2 glassc(77) 507,531sh 37.48 CHCN(298) 515 3.04 0.13 3 3c CHCl (298) 539 6.66 0.24 glassc(77) 468,502(max), 133.48(33%), 2 2 534sh 25.33(67%) CH 3 CN(298) 553 3.04 0.088 2b CHCl (298) 496sh,511 1.33 0.068 glassc(77) 505,531sh 38.10 2 2 CH 3 CN(298) 513 0.63 0.023 3dd CH 2 Cl 2 (298) 545 8.00 0.33 glassc(77) 466(max),498, 153.52(37%), CH 3 CN(298) 559 3.97 0.20 534sh,577sh 46.22(63%) glassc(77) 510,533sh 20.49 aλ =355 nm.bλ = 455 nm, A = 0.1.cIn n-butyronitrile glass. dFromref 18. ex ex 455nm Electronic Absorption and Emission Properties. The ofafluorouschainintherhenium(I)polypyridinecomplexesdid electronic absorption spectral data of the complexes are sum- not substantially affect their emission energies but reduced the marizedinTableS1(SupportingInformation),andtheelectronic quantum yields and lifetimes, as revealed by a comparison of the absorption spectra of the amine complexes 1a−3a in CHCl emissiondataforthefluorousaminecomplexes1a−3awiththeir 2 2 at 298 K are shown in Figure S1 (Supporting Information). All fluorous-freecounterparts1d−3d (Table1).Thisisattributedto the complexes exhibited intense spin-allowed intraligand (1IL) the more efficient nonradiative vibrational relaxation associated (π→π*)(diimineandpyridineligands)absorptionbandsatca. with the fluorous pendant. 248−341nmandmoderatelyintensespin-allowedmetal-to-ligand Lipophilicity. The lipophilicity of a biological probe is a charge-transfer (1MLCT) (dπ(Re) → π*(N ∧ N)) absorption veryimportantparameterbecauseitnotonlyusuallyaffectsthe shoulders at ca. 371−400 nm.19−29 Upon irradiation, the com- cellularuptakepropertiesoftheprobebutalsoplaysadecisive plexes exhibited intense and long-lived green-to-yellow 3MLCT role on its subsequent intracellular locations.30 We have deter- (dπ(Re) → π*(N ∧ N)) emission in fluid solutions at 298 K and minedthelipophilicityofthefluorousaminecomplexes1a−3a in rigid glass at 77 K.19−29 The photophysical data are listed in and the thiourea complexes 1c−3c by reversed-phase HPLC, Table1,andtheemissionspectraofcomplexes1a−3aindegassed and the results (log P values) are listed in Table 2. The o/w CHCN at 298 K are shown in Figure 1. The structural features 3 Table 2. Lipophilicity, Cellular Uptake, and IC Values of 50 the Rhenium(I) Polypyridine Complexes and Cisplatin complex logP intracellularamount/fmola IC /μMb o/w 50 1a 5.14 4.51±0.50 4.04±0.14 1c 6.50 0.56±0.037 12.9±0.23 1dc 0.81 0.27±0.03 15.0±4.8 2a 6.69 2.64±0.57 6.10±0.37 2c 7.38 0.25±0.079 16.6±0.36 2dc 1.09 0.82±0.02 5.0±0.4 3a 8.19 0.76±0.070 10.7±0.53 3c 8.74 0.14±0.003 39.9±1.76 3dc 2.04 2.99±0.07 3.6±0.4 cisplatin −2.30d N.A. 34.0±3.30 Figure1.Emissionspectraofcomplexes1a(green),2a(blue),and3a aAmount of rhenium associated with an average HeLa cell upon (red)in CH 3 CN at 298 K. incubation with the complexes (10 μM) at 37 °C for 2 h as determined by ICP-MS. bHeLa cells; incubation time = 48 h. cFrom and exceptionally long emission lifetimes of the Me-phen com- ref 18. dFromref 49. 4 plexes2a−2cinlow-temperatureglass(Table1)shouldbedueto the involvement of 3IL (π → π*) (Me 4 -phen) character in their isothiocyanate complexes 1b−3b have been omitted in these emissive states.28 The amine complexes displayed lower emission measurements due to their relatively lower stability in aqueous energiesthantheisothiocyanateandthioureaanalogues(Table1), solution. We found that the lipophilicity of the complexes which is a consequence of the electron-donating nature of the followstheorders1a<2a<3aand1c<2c<3c,whicharein aminegroupthatdestabilizesthedπ(Re)levels.Theincorporation accordance with the hydrophobic character of the diimine 5846 dx.doi.org/10.1021/om3003575|Organometallics2012,31,5844−5855 Organometallics Article ligands(phen<Me -phen<Ph -phen).Thisillustratesthatthe thatpossessesbothhydrophilicandhydrophobicsurfaces.bPEI 4 2 lipophilicity ofthese complexes canbe readilycontrolled using andPoly-Karepolyaminesthatcanbeusedastransfectionreagents variousdiimineligands.ThelogP valuesofthe aminecom- formammaliancells.Allofthesebiomoleculescontainatleastone o/w plexes1a−3a(from5.14to8.19)aresmallerthanthoseofthe primary amine group, which would allow modification by the iso- thiourea complexes 1c−3c (from 6.50 to 8.74) by ca. 1.36− thiocyanatecomplexes1b−3b.Wehavedenotedtheresultantcon- 0.55units,whichareascribedtothepolaramineandrelatively jugatesasGSH-nc,BSA-nc,bPEI-nc,andPoly-K-nc (n =1−3) lesspolarethylthioureidylgroup.Asexpected,allofthefluorous in view of their structural similarity to the corresponding thiourea complexesaresubstantiallymorelipophilicthantheirfluorous-free complexes 1c−3c. The GSH conjugates were purified by FSPE, counterparts, complexes 1d−3d (log P ranged from 0.81 to whereas the BSA, bPEI, and Poly-K conjugates were isolated and o/w 2.04, Table 2),18 which clearly highlights the hydrophobic chara- purifiedbysize-exclusionchromatographyandmembranefiltration. cter of the fluorous pendant. All the conjugates displayed green-to-orange emission in Cellular Uptake Properties. The intracellular amounts of degassedaqueoussolutionuponirradiation.Thephotophysical rhenium associated with HeLa cells incubated with the fluorous dataoftheconjugatesarelistedinTable3.Theelectronicabsorp- amine and thiourea complexes (10 μM at 37 °C for 2 h) have beendeterminedbyICP-MSmeasurements.Theresultsshowed Table 3. Photophysical Data of the Conjugates at 298 K thattheamountsoftherheniuminanaverageHeLacellwerein thefemtomoleandsubfemtomolescales(Table2).Interestingly, conjugate λ em /nma τ o /μsa unlike general inorganic and organometallic transition-metal GSH-1cb 556 0.98 complexes,31 the less lipophilic complexes in this work revealed GSH-2cb 527 1.96 more efficient cellular uptake; for example, the dependence of GSH-3cb 567 1.49 the uptake efficiencies on the diimine ligands is as follows: BSA-1cc 536 0.33(58%),1.25(42%) 1a > 2a > 3a and 1c > 2c > 3c. Also, the intracellular concen- BSA-2cc 524 0.35(50%),2.29(50%) trationsofthelesslipophilicaminecomplexes1a−3aarehigher BSA-3cc 558 0.27(72%),1.31(28%) than those of the more lipophilic thiourea complexes 1c−3c by bPEI-1cd 554 0.11 ca. 5.4−10.6fold. These results rule out passive diffusion asthe bPEI-2cd 526 0.18 soleuptakepathwayforthesefluorouscomplexes.Althoughthe bPEI-3cd 578 0.14 originforthesefindingsisunknown,onepossiblereasonisthat Poly-K-1cd 539 0.12 thesehighlylipophilicfluorouscomplexesexhibitacertainextent Poly-K-2cd 524 0.19 of self-aggregation in aqueous solution due to intermolecular Poly-K-3cd 566 0.17 fluorous−fluorous interactions,1−4 which may lower the cellular aλ = 355 nm. bIn 60% aqueous MeOH. cIn potassium phosphate ex uptake efficiencies. This argument is supported by the expected buffer(50 mM,pH 7.4). dIn Tris-Cl buffer(50mM, pH 7.4). positive lipophilicity−uptake efficiency relationship observed for the fluorous-free complexes (Table 2), with the more lipophilic complexesdisplayingmoreefficientuptake,thatis,1d<2d<3d.18 Thus, our results show that both the diimine ligands and the sub- stituents on the pyridine ligand play an important role on the cellular uptake of the complexes. Cytotoxicity. The cytotoxicity of the fluorous amine and thioureacomplexestowardHeLacellshasbeenassessedbythe MTT (3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide) assay.32 The survival of HeLa cells upon exposure to the complexes at various concentrations for 48 h has been investigated and expressed in terms of IC values. The results 50 are summarized in Table 2, and the relationships between the viability of HeLa cells and concentration of complexes 1c−3c areshowninFiguresS2−S4(SupportingInformation). Allthe Figure 2. Electronic absorption (blue) and emission (red) spectra of complexes exhibited potent in vitro cytotoxic activity, which is theconjugateBSA-3cin50mMphosphatebufferatpH7.4at298K. comparabletoorhigherthanthatofcisplatin.Thecytotoxicity ofthecomplexesfollowstheorders1a>2a>3aand1c>2c>3c, and the amine complexes 1a−3a are more cytotoxic than their tion and emission spectra of the conjugate BSA-3c in phosphate thioureacounterparts,complexes1c−3c.However,thetrend bufferareshowninFigure2asanexample.Theemissionofallthe of the cytotoxicity of the fluorous-free complexes is reversed: conjugateshasbeenassignedtoa3MLCT(dπ(Re)→π*(N ∧ N)) 1d<2d<3d.Alloftheseobservationsareinaccordancewiththe excitedstate,whichmaybemixedwithsome3IL(π→π*)(Me- 4 cellular uptake efficiencies of the complexes. It is likely that the phen) character for the conjugates labeled by complex 2b. Since cytotoxicityofthecomplexesoriginatesfromtheirlocalizationatthe the emission energies of related rhenium(I) polypyridine com- mitochondria (videinfra),causing dysfunctionandsubsequentcell plexes are strongly dependent on the polarity of solvents (lower death. Similar results have been observed in other inorganic and emissionenergyinmorepolarsolvents),19−29theycanbeutilized organometallic transition-metal complexes.33 asareporteroftheirlocalenvironments.Theemissionenergiesof Fluorous-Labeling Properties. The isothiocyanate com- the conjugates follow the order GSH ≈ bPEI < BSA ≈ Poly-K plexes1b−3bhavebeenusedtolabelarangeofbiomolecules, (Table3).Theseobservationsshouldbedueto(1)theexposure including GSH, BSA, bPEI, and Poly-K. GSH is a tripeptide of the rhenium(I) complex to the polar aqueous buffer for the with antioxidant properties and plays an important role in GSH conjugates, (2) the high positive charges of bPEI, and cellularmetabolism.BSAiscommonlyusedasamodelprotein (3)thehydrophobicnatureofBSAandPoly-K.TheBSAconjugates 5847 dx.doi.org/10.1021/om3003575|Organometallics2012,31,5844−5855 Organometallics Article exhibitedbiexponentialdecay,whichisinagreementwithprevious foundthattheflow-throughfractionwasnotemissiveuponirradia- reportsonbiomacromoleculeslabeledwithluminescenttransition- tion.However,changingthemobilephaseto60%aqueousMeOH metal complexes,34 and is attributable to heterogeneous micro- ledtotheelutionofaluminescentspecieswhoseemissionspectrum environments of the complex on the protein. The shorter-lived showed a band at 556 nm (Figure S5, Supporting Information), component of the decay is likely to be a result of emission quen- which is similar to that of the conjugate GSH-1c (Table 3). The chingoftheexcitedrhenium(I)complexesbynearbytyrosineand identityofthisspecieswasconfirmedbyapeakatm/z =1397in tryptophan residues of the protein.19c All the bPEI and Poly-K theESImassspectrumofthesample(Figure3c).Interestingly,this conjugates displayed monoexponential decay, which is ascribed peakwasabsentinthemassspectrumoftheflow-throughfraction to the similar microenvironments experienced by the rhenium(I) (Figure 3b). Thus, the unlabeled amino acids were washed out in polypyridinecomplexes.Overall,despitetheirrigidandbulkyfluo- theflow-throughfraction,whereasthefluorousconjugateGSH-1c rouspendants,theisothiocyanatecomplexes1b−3bcanfunctionas was retained on the FSPE column due to the highly selective luminescentfluorous-labeling reagents forarangeof biomolecules. fluorous−fluorous interactions between the fluorous chain of the Fluorous Solid Phase Extraction. We have investigated conjugateandtheperfluoroalkylstationaryphase.Importantly,allthe solvents used in this purification process are mixtures of water and the use of FSPE to isolate small biomolecules labeled with the isothiocyanatecomplexes.4 Asanexample,theconjugateGSH-1c methanol, which are inexpensive and highly compatible to mass spectroscopicanalysisoftheisolatedaminoacidsandpeptides.Thus, wasspikedintoamixtureof20aminoacids,andtheconjugatewas isolatedandpurifiedusinganFSPEcolumn.TheESImassspectra complexes 1b−3b not only enable fluorous labeling of amine- containing biomolecules for purification and MS identification but of (i) the initial mixture of GSH-1c and the 20 amino acids, (ii) flow-through fraction with 40% aqueous MeOH, and (iii) elution alsoconferthemwithinterestingluminescencepropertiesfordetec- tionpurposes. fraction with 60% aqueous MeOH are shown in Figure 3. We Live-Cell Confocal Imaging. The cellular uptake and intracellular localization properties of the thiourea complex 3c, whichcanbeconsideredasamodelofbiomoleculeslabeledwith the isothiocyanate complex 3b, have been investigated by laser- scanning confocal microscopy. The microscopy images of HeLa cellsincubatedwithcomplex3c at37°Cundera5%CO atmo- 2 spherefor2hareillustratedinFigure4.Wefoundthatthecom- plexaccumulatedintheperinuclearregionofthecellswithintense punctate staining and negligible emission from the nucleus. Incubation of HeLa cells at 4 °C before treatment with the complex resulted in diminished cellular uptake (data notshown), indicative of energy requirements. It appears that the staining is due to localization of the complex in mitochondria that are prevalent around the nucleus.35 To confirm this, HeLa cells pretreated with complex 3c (10 μM, 2 h, λ = 405 nm) were ex coincubated with MitoTracker Deep Red FM (100 nM, 20 min, λ = 633 nm), whose spectral properties do not interfere with ex each other. It can be seen in Figure 5 that the complex was significantly colocalized with the MitoTracker dye with a colocalization coefficient of 78.0%, confirming that the complex was enriched in the mitochondria. The mitochondrial staining properties of the complex should be closely related to its formal cationic charge and highly hydrophobic nature.33 Under the experimentalconditionsweemployed,thetreatedHeLa cellsstill remained viable because the MitoTracker dye only stains mito- chondriaoflivingcells.36Uponfixationwithmethanol,thestaining ofcomplex-treatedcellsbecamemorehomogeneous,andboththe nucleiandthecytoplasmdisplayedsignificantemission(Figure6). Redistribution of the complex in the cells is not unexpected in viewofitshighsolubilityinmethanol.Thenuclearstainingshould beaconsequenceofacompromisednuclearmembraneuponcell fixation.37 The microscopy images also showed that some subnu- clearstructuresweresignificantlystained.38Thesestructureswere clearlyvisibleinthedifferentialinterferencecontrastmode(Figure6, middle)andarepossiblynucleolithatarethemajorsitesforRNA synthesis.39 The staining may be a result of the binding of the complex to RNA molecules and nucleolar proteins. Emission titrationexperimentsrevealedthatthephotophysicalpropertiesof complex 3c did not show any changes upon addition of RNA, suggestingalackofinteraction.Incontrast,thecomplexdisplayed Figure 3. ESI mass spectra of (a) a mixture of GSH-1c and the 20 emission enhancement (ca. 1.2 fold) in the presence of a model aminoacids,(b)flow-throughfractionwith40%aqueousMeOH,and protein human serum albumin (HSA), which should originate (c)elutionfractionwith60%aqueousMeOHfromanFSPEcolumn. from noncovalent binding interactions. Thus, we believe that the 5848 dx.doi.org/10.1021/om3003575|Organometallics2012,31,5844−5855 Organometallics Article Figure 4. Fluorescence (left), differential interference contrast (middle), and overlaid (right) laser-scanning confocal microscopy images of HeLa cells incubated with complex3c (10 μM) at 37 °Cfor 2h. Figure 5. Laser-scanning confocal microscopy images of HeLa cells treated successively with complex 3c (10 μM, 2 h, λ = 405 nm, left) and ex MitoTracker Deep RedFM(100 nM, 20 min, λ = 633 nm,middle) at 37 °C. The overlaid confocal images are shown on the right. ex Figure 6. Fluorescence (left), differential interference contrast (middle), and overlaid (right) laser-scanning confocal microscopy images of HeLa cells incubated with complex3c (10 μM) at 37 °Cfor 2h aftersubsequent fixation with MeOH. The nucleoli are indicated with arrows. observednucleolistaininginthefixedcellswasduetobindingof top).Thecondensationefficiencieswereverysimilartothoseof the complex to nucleolar proteins, probably in a nonspecific unmodified bPEI and Poly-K, respectively (Figures 8 and 9, manner.38 We have also studied the uptake of the protein bottom). In other words, both bPEI-3c and Poly-K-3c can conjugate BSA-3c by HeLa cells. Similar to complex 3c, the condenseDNAeffectively,leadingtotheformationofpolyplexes. proteinconjugatewasalsolocalizedintheperinuclearregionupon This also implies that modification of bPEI with the rhenium(I) uptake, but the intensity of the punctate staining was much lower polypyridine fluorous complexes did not hamper their DNA- (Figure7).Asexpected,thestainingpatternwasverysimilartothat binding and condensation behavior. of the fluorescein-BSA conjugate, which is internalized into Thezetapotentialsandmeanhydrodynamicdiametersofthe eukaryotic cells by endocytosis and is commonly used to monitor polyplexes bPEI-3c/pRL-TK and Poly-K-3c/pRL-TK, and their earlyendosomalmembranedynamics.40 controls bPEI/pRL-TK and Poly-K/pRL-TK (with unmodified DNA-Binding Studies. Polycationic bPEI and Poly-K are bPEIandPoly-K,respectively),withdifferentN/Pratioshavebeen wellknowntobindplasmidDNA(pDNA),leadingtotheforma- examined by dynamic light-scattering (DLS) measurements. The tion of polyplexes, which can be efficiently delivered into eukary- zetapotentialsofthepolyplexesbPEI-3c/pRL-TKincreasedfrom oticcells.41,42Inthiswork,wehaveinvestigatedtheDNA-binding −27.1 to +26.5 mV with increasing N/P ratios (Table 4). At properties of the conjugates bPEI-3c and Poly-K-3c by agarose N/P ≥8.0,thepolyplexesacquiredapositivezetapotential,which gel retardation assays. Mixtures of the bPEI-3c and Poly-K-3c, isinagreementwiththegelelectrophoresisresults(Figure8,top). respectively, and the pDNA pRL-TK with a range of N/P ratios In the case of unmodified bPEI, similar changes of zeta potentials (thenumberofnitrogenatomsofPEIperDNAphosphate)have werealsoobserved(Table4).Thezetapotentialsofthepolyplexes been prepared and analyzed. We found that the pDNA bands Poly-K-3c/pRL-TK changed from −23.3 to +11.7 mV with were retarded with increasing N/P ratios (Figures 8 and 9), increasing N/P ratios (Table 5). At N/P ≥ 1.0, the polyplexes indicative of the charge neutralization of the pDNA by the posi- becamepositiveincharge,whichisalsoinagreementwiththegel tively charged bPEI-3c and Poly-K-3c. The bands were com- electrophoresisresults(Figure9,top).Also,thechangeofthezeta pletely retarded at N/P ratios ≥ 8.0 for bPEI-3c (lanes e−g in potentialsisverysimilartothecaseofthepolyplexesPoly-K/pRL- Figure8, top),and≥ 1.0 for Poly-K-3c (lanes f−h inFigure 9, TK (Table 5). 5849 dx.doi.org/10.1021/om3003575|Organometallics2012,31,5844−5855 Organometallics Article Figure 7. Fluorescence (left), differential interference contrast (middle), and overlaid (right) laser-scanning confocal microscopy images of HeLa cells incubated with BSA-3c (10 μM) at 37 °Cfor 2h. Figure9.GelelectrophoresisofpolyplexesPoly-K-3c/pRL-TK(top) andPoly-K/pRL-TK(bottom).ThelanescorrespondtodifferentN/P ratios:(a)DNAonly,(b)0.06,(c)0.13,(d)0.25,(e)0.5,(f)1.0,(g) 2.0, and (h) 4.0. Figure 8. Gel electrophoresis of polyplexes bPEI-3c/pRL-TK (top) and bPEI/pRL-TK (bottom). The lanes correspond to different N/P Poly-K/pRL-TKalsodisplayedasimilarincreaseofhydrodynamic diameter with an abrupt expansion at N/P = 1.0 (Table 5), and ratios:(a)DNAonly,(b)1.0,(c)2.0,(d)4.0,(e)8.0,(f)16.0,and(g) 32.0. thesubsequentsizewasca.3600nm,whichishigherthanthatof Poly-K-3c/pRL-TK. The observation of relatively large hydro- The hydrodynamic diameters of the polyplexes bPEI-3c/ dynamic diameters is most likely due to clustering of polyplexes, pRL-TKrangedfromca.440to919nmwithN/Pfrom1.0to which is very common to related Poly-K polyplexes.45 Taken 4.0 (Table 4); beyond this ratio, the polyplexes started shrink- together, all the results showed that the DNA-binding and ingandthediameterbecameca.410nmatN/P=32.0.These polyplex-formation properties of bPEI and Poly-K were both results indicate that the positively charged polymer bPEI-3c r■etained after modification with complex 3b. bound and condensed the negative pDNA efficiently and formedmorecompactpolyplexesatN/P>4.0.43,44Thecontrol SUMMARY polyplexes bPEI/pRL-TK also showed similar expansion and A family of luminescent rhenium(I) fluorous complexes with subsequent shrinking in size (Table 4). The hydrodynamic variousdiimineandpyridineligandshavebeensynthesizedand diametersofthepolyplexesPoly-K-3c/pRL-TKincreasedfrom characterized.Irradiationofallthecomplexesledtointenseand ca. 334 to 976 nm with N/P from 0.13 to 1.0 (Table 5). long-lived 3MLCT/3IL emission in fluid solutions at room Interestingly, the diameter showed a further and more significant temperature and in low-temperature rigid glass. The pre- increase to ca. 2750 nm at N/P ≥ 2.0. The control polyplexes sence of the fluorous pendant did not substantially change the 5850 dx.doi.org/10.1021/om3003575|Organometallics2012,31,5844−5855 Organometallics Article Table4.ZetaPotentialsandMeanHydrodynamicDiametersofthePolyplexesbPEI-3c/pRL-TKandbPEI/pRL-TKinTris-Cl Buffer (50 mM, pH 7.4) at Various N/P Ratios zetapotential/mV meanhydrodynamicdiameter/nm N/Pratio bPEI-3c/pRL-TK bPEI/pRL-TK bPEI-3c/pRL-TK bPEI/pRL-TK 1 −27.1±3.32 −33.3±8.5 440.1±11.8 225.5±12.8 2 −29.4±0.07 −25.5±1.7 552.7±7.42 234.2±3.6 4 −13.1±1.77 −7.8±2.0 919.0±146.4 815.5±148.6 8 +4.39±1.64 +3.4±2.1 584.0±76.1 713.0±64.3 16 +18.0±3.75 +28.3±1.7 217.9±14.4 234.9±16.4 32 +26.5±0.92 +37.9±2.3 410.4±36.9 248.5±20.9 Table5.ZetaPotentialsandMeanHydrodynamicDiametersofthePolyplexesPoly-K-3c/pRL-TKandPoly-K/pRL-TKinTris- Cl Buffer (50 mM, pH 7.4) at Various N/P Ratios zetapotential/mV meanhydrodynamicdiameter/nm N/Pratio Poly-K-3c/pRL-TK Poly-K/pRL-TK Poly-K-3c/pRL-TK Poly-K/pRL-TK 0.13 −23.3±13.7 −25.5±2.62 344.0±13.2 471.2±29.4 0.25 −31.5±4.80 −31.2±2.97 280.2±13.7 649.7±49.9 0.5 −27.6±3.89 −30.9±3.46 639.3±42.7 757.5±76.7 1.0 +1.73±0.53 +5.83±0.22 976.0±178.2 2966.0±264.5 2.0 +8.51±0.63 +9.39±4.04 2743.3±235.7 3702.0±912.1 4.0 +11.7±0.07 +13.4±1.51 2761.0±326.6 3675.0±138.7 emissionenergiesofthecomplexes,butreducedtheirquantum Py-Rf-NH14band[Re(N∧N)(CO)(CHCN)](CFSO)16wereprepared 2 3 3 3 3 yieldsandlifetimes.Variousexperimentsrevealedthatthemore as described previously. Autoclaved Milli-Q water was used for the pre- lipophilic complexes showed lower cellular uptake efficiencies paration for the aqueous solutions. All buffer components were of molecularbiologygradeandwereusedasreceived.PD-10size-exclusion and lower cytotoxic activity. We argue that it is a consequence ofself-aggregationofthelipophilicfluorouscomplexesinaque- columnsandYM-30centriconswerepurchasedfromGEHealthcareand ous solution. The isothiocyanate complexes 1b−3b have been M Cu il l l t i u p r o e re C , o re ll s e p c e ti c o t n iv . el H y. ig H h e g L l a uc c o e s l e ls D w u e l r b e ec o c b o t ’ a s in m ed od f i r fi o e m d E A a m gl e e r ’ i s ca m n e T di y u p m e used to label a range of biomolecules, including GSH, BSA, (DMEM),MitoTrackerDeepRedFM,fetalbovineserum(FBS),phos- bPEI, and Poly-K, yielding conjugates that displayed green-to- phatebufferedsaline(PBS),trypsin-EDTA,penicillin/streptomycin,and orange 3MLCT/3IL emission in aqueous solutions under UltraPureagarosewerepurchasedfromInvitrogen.Thegrowthmedium ambient conditions. Importantly, the photophysical data can for cell culture contained DMEM with 10% FBS and 1% penicillin/ reflect the local environment of the complexes on these bio- streptomycin.ThepDNApRL-TK(4.0kb)wasobtainedfromPromega molecules.WehavedemonstratedthatthelabeledGSHcanbe andamplifiedinE.coliandpurifiedbyaHiPureFilterPlasmidKit,andits readily isolated and purified by FSPE. Laser-scanning confocal concentrationsweremeasuredspectrophotometrically. [Re(N∧N)(CO) (py-Rf-NH )](PF ) (N∧N = phen (1a), Me -phen m BS ic A ro -3 s c co w p e y re re e su ffi lt c s ie s n h t o ly w i e n d te t r h n a a t li c ze o d m i p n l t e o x H 3c eL an a d ce t l h ls e . c A o d n d j i u t g io a n te - (2a), Ph 2 -phen 3 (3a)). A 2 mixtur 6 e of [Re(N∧N)(CO) 3 (CH 4 3 CN)]- ally,gelretardationassaysandDLSexperimentsconfirmedthat ( re C fl F u 3 x S e O d 3 i ) nT (0 H .3 F 5 (2 m 0 m m o L l) )u a n n d d er p a y n -R in f- e N rt H a 2 tm ( o 2 s 0 p 9 he m re g o , f 0 n . i 3 tr 5 og m en m f o o l r ) 12 wa h s . the DNA-binding and polyplex-formation properties of both Thesolutionwasevaporatedtodrynesstogiveayellowsolid.Thecomplex bPEIandPoly-K wereretainedafter labeling with complex 3b. was then converted to the hexafluorophosphate salt by metathesis with In conclusion, we have examined the effects of the fluorous KPF inMeOHandthenpurifiedbycolumnchromatographyonalumina. 6 pendant on the photophysical and biological properties of ThedesiredproductwaselutedwithCHCl/MeOH(20:1v/v).Recry- 2 2 luminescent rhenium(I) polypyridine complexes. The bio- stallizationofthecrudeproductfromCHCl/petroleumetheraffordedthe 2 2 conjugation,FSPE,andcellularuptakestudieshavehighlighted complexasyellowcrystals. the potential biological applications of these complexes. Complex1a:Yield:274mg(66%).1HNMR(300MHz,methanol- ■ d,298K,relativetoTMS):δ=9.70(d,2H;J=3.9Hz,H2andH9 4 of phen), 8.94 (d, 2H; J = 6.6 Hz, H4 and H7 of phen), 8.24−8.17 EXPERIMENTAL SECTION (m,4H;H3,H5,H6andH8ofphen),7.86(d,1H;J=2.4Hz,H2of Materials and Synthesis. All solvents were of analytical reagent pyridine),7.79(d,1H;J=1.8Hz,H6ofpyridine),7.20(t,1H;J=2.1 g p d r h ic a e y d n c e , lo P a h n h e d 2 x - y p p lc h u a e r r n i b fi , o e 5 d d - i a im a m c i c i d n o e o r , d n i i A n co g g C ti t n F o ic S s O t a a c n i , d d , a K r N P d - F h p y , r d o C r c o e a x d C y u s O r u e c s , c .4 i t n 6 h im i p o h i p d e h e n o , , s N g M e ,N n e e 4 ′ - - , H p 20 p z 3 m , 6 H ( ( 4 s m , o , C f 2 p  H yr O ; id ) N in , H 1 e) 9 C , 2 2 H 9 .2 2 ( C 3 s − , H C 2 2 .  C 08 H O ( 2 m ) ) , . , 1 I 2 6 R H 37 ; (K N (m B H r , ) C C : H  ν 2 C O = H ) 3 , 2 4 C 1 0 2 H 9 4 2 3 ) ( , b ( 1 m r . , 8 , 9 N C − − − 1 H . F 7 ) ) 1 , , ethylamine,andcisplatinwerepu 3 rcha 3 sedfro 6 mAcros. 3 Re(CO)Cland 1210 (m, C−F), 1149 (m, C−F), 1028 (m, C−F), 846 cm−1 b (P P e E r I flu ( o a r v o e o r c a t g y e l)p M ro w py = lam 2 i 5 ne k a D n a d ) F w S e P r E e c o o b lu ta m in n e s d (2 fro g m , 8 A m ld L r 5 ich tu . be 3 ) - P (m F 6 , −] P + F . 6 − E ) l . em P e o n si t t a i l ve a -i n o a n lys E is SI- c M alc S d io ( n %) clu fo s r ter C s 32 a H t 2 m 0 N / 5 z O 1 4 P 0 F 48 23 R [ e M : C − , werepurchasedfromFluorousTechnologiesInc.The20aminoacids 32.23; H,1.69; N, 5.87. Found: C, 32.17; H, 1.82; N, 5.99. usedintheFSPEpurificationexperiments,includingalanine,arginine, Complex2a:Yield:232mg(53%).1HNMR(300MHz,methanol- asparagine, aspartic acid, cysteine, glutamic acid, glutamine, glycine, d, 298 K, relative to TMS): δ = 9.38 (s, 2H; H2 and H9 of Me- 4 4 histidine, isoleucine, leucine, lysine, methionine, phenylalanine, proline, phen),8.39(s,2H;H5andH6ofMe-phen),7.83(d,1H;J=2.1Hz, 4 serine, threonine,tryptophan, tyrosine,and valine, were purchased from H2ofpyridine),7.80(d,1H;J=1.5Hz,H6ofpyridine),7.20(t,1H; AldrichorAcros.GSH,Poly-K(M >30kDa),MTT,andtorulayeast J=2.1Hz,H4ofpyridine),2.88(s,6H;CH atC4andC7ofMe- w 3 4 RNAwereobtainedfromSigma.Allofthesechemicalswereusedwith- phen),2.73(s,6H;CH atC3andC8ofMe-phen),2.25−2.08(m, 3 4 outfurtherpurification.BSAandHSAwerepurchasedfromCalbiochem. 2H; NHCHCHCH), 1.89−1.71 ppm (m, 2H; NHCHCHCH). 2 2 2 2 2 2 5851 dx.doi.org/10.1021/om3003575|Organometallics2012,31,5844−5855 Organometallics Article IR (KBr): ν = 3442 (br, N−H), 2032 (s, CO), 1925 (s, CO), stirred in acetone (15 mL) at room temperature under an inert atmo- 1636(m,CO),1247(m,C−F),1210(m,C−F),1153(m,C−F), sphereofnitrogenfor2h.Thesolutionwasevaporatedtodrynesstogive 1031(m,C−F),847cm−1(s,PF−).Positive-ionESI-MSionclusters ayellowsolid,whichwaspurifiedbycolumnchromatographyonalumina. 6 at m/z 1104 [M − PF−]+. Elemental analysis calcd (%) for ThedesiredproductwaselutedwithCHCl/MeOH(20:1v/v).Recry- 6 2 2 C H NOPF Re·(CH)CO: C, 35.84; H, 2.62; N, 5.36. Found: stallization of the product from acetone/petroleum ether afforded the 46 28 5 4 23 3 2 C, 35.80; H, 2.39; N, 5.66. complexasyellowcrystals. Complex3a:Yield:289mg(61%).1HNMR(300MHz,methanol- Complex1c:Yield:75mg(73%).1HNMR(300MHz,methanol- d,298K,relativetoTMS):δ=9.74(d,2H;J=5.4Hz,H2andH9of d,298K,relativetoTMS):δ=9.69(d,2H;J=5.4Hz,H2andH9of 4 4 Ph-phen),8.19(s,2H;H5andH6ofPh-phen),8.15(d,2H;J=5.4 phen),9.06(s,1H;H2ofpyridine),8.93(d,2H;J=8.1Hz,H4and 2 2 Hz,H3andH8ofPh-phen),8.00(d,1H;J=2.1Hz,H2ofpyridine), H7 of phen), 8.65 (s, 1H; H6 of pyridine), 8.25 (s, 2H; H5 and H6 2 7.93(d,1H;J=1.5 Hz,H6ofpyridine), 7.72−7.63(m,10H;Phof of phen), 8.21 (m, 2H; H3 and H8 of phen), 7.81 (s, 1H; H4 Ph-phen), 7.28 (t, 1H; J = 1.8 Hz, H4 of pyridine), 2.28−2.09 (m, of pyridine), 3.44−3.38 (m, 4H; CH of Et, NHCH CH CH ), 2 2 2 2 2 2H; NHCHCHCH), 1.86−1.74 ppm (m, 2H; NHCHCHCH). 2.32−2.10 (m, 2H; NHCH CH CH ), 1.91−1.86 (m, 2H; 2 2 2 2 2 2 2 2 2 IR (KBr): ν = 3438 (br, N−H), 2034 (s, CO), 1928 (m, CO), NHCHCHCH), 1.11 ppm (t, 3H; J = 7.2 Hz, CH of Et). IR 2 2 2 3 1630(m,CO),1244(m,C−F),1212(m,C−F),1151(m,C−F), (KBr):ν=3447(br,N−H),2036(s,CO),1928(s,CO),1650 1030(m,C−F),844cm−1(m,PF−).Positive-ionESI-MSionclusters (m,CO),1240(m,C−F,CS),1211(m,C−F),1148(m,C−F), at m/z 1200 [M − PF−]+. Eleme 6 ntal analysis calcd (%) for C H - 1030(m,C−F),849cm−1(m,PF−).Positive-ionESI-MSionclusters NOPF Re: C, 39.30; 6 H, 2.10; N, 5.21. Found: C, 39.60; H, 44 2.2 2 6 8 ; at m/z 1135 [M − PF−]+. E 6 lemental analysis calcd (%) for 5 4 23 6 N, 5.30. C H NOSPF Re·0.5(CH)CO: C, 33.50; H, 2.16; N, 6.42. 35 25 6 4 23 3 2 [Re(N∧N)(CO) (py-Rf-NCS)](PF )(N∧N=phen(1b),Me -phen Found: C, 33.80; H, 2.44; N, 6.72. (2b), Ph -phen 3 (3b)). A mixture o 6 f [Re(N∧N)(CO)(py-Rf- 4 NH)]- Complex2c:Yield:54mg(51%).1HNMR(300MHz,methanol- 2 3 2 (PF) (0.16 mmol) and finely crushed CaCO (64 mg, 0.64 mmol) d, 298 K, relative to TMS): δ = 9.38 (s, 2H; H2 and H9 of Me- 6 3 4 4 was stirred in acetone (20 mL) at room temperature under an inert phen),9.17(s,1H;H2ofpyridine),8.63(s,1H;H6ofpyridine),8.39 atmosphereofnitrogen,andthiophosgene(26μL,0.34mmol)wasadded (s,2H;H5andH6ofMe-phen),7.76(s,1H;H4ofpyridine),3.48− 4 tothemixture.Thesuspensionwasstirredinthedarkatroomtemperature 3.37 (m, 4H; CH of Et,NHCHCHCH), 2.89(s, 6H; CH atC4 2 2 2 2 3 for5min.Thesuspensionwasfiltered,andthefiltratewasevaporatedto andC7ofMe-phen),2.74(s,6H;CH atC3andC8ofMe-phen), 4 3 4 dryness to give a yellow solid. Recrystallization of the product from 2.30−2.05 (m, 2H; NHCH CH CH ), 1.98−1.85 (m, 2H; 2 2 2 acetone/petroleumetheraffordedthecomplexasyellowcrystals. NHCHCHCH), 1.11 ppm (t, 3H; J = 6.9 Hz, CH of Et). IR 2 2 2 3 Complex1b:Yield:156mg(79%).1HNMR(300MHz,acetone- (KBr):ν=3426(br,N−H),2033(s,CO),1926(s,CO),1656 d,298K,relativetoTMS):δ=9.97(d,2H;J=4.8Hz,H2andH9 (m,CO),1240(m,C−F),1208(m,C−F),1151(m,C−F),1026 6 of phen), 9.09 (d, 2H; J = 8.4 Hz, H4 and H7 of phen), 8.81−8.76 (m, C−F), 848 cm−1 (m, PF−). Positive-ion ESI-MS ion clusters at 6 (m,2H;H2andH6ofpyridine),8.41−8.30(m,6H;H3,H5,H6and m/z 1191 [M − PF −]+. Elemental analysis calcd (%) for 6 H8 of phen, NH, H4 of pyridine), 3.47−3.39 (m, 2H; C H NOSPF Re·1.5(CH)CO: C, 36.72; H, 2.97; N, 5.91. 39 33 6 4 23 3 2 NHCHCHCH), 2.28−2.08 (m, 2H; NHCHCHCH), 1.86−1.80 Found: C, 37.01; H, 2.93; N, 6.21. 2 2 2 2 2 2 ppm (m, 2H; NHCHCHCH). IR (KBr): ν = 3422 (br, N−H), Complex3c:Yield:78mg(68%).1HNMR(300MHz,methanol- 2 2 2 2111 (m, NCS), 2034 (s, CO), 1932 (s, CO), 1667 d,298K,relativetoTMS):δ=9.71(d,2H;J=5.4Hz,H2andH9of 4 (m,CO),1243(m,C−F),1208(m,C−F),1148(m,C−F),1030 Ph-phen),9.00(s,1H;H2ofpyridine),8.86(s,1H;H6ofpyridine), 2 (m, C−F), 848 cm−1 (s, PF−). Positive-ion ESI-MS ion clusters at m/z 8.18(s,2H;H5andH6ofPh-phen),8.10(d,2H;J=5.4Hz,H3and 6 2 1090 [M − PF−]+. Elemental analysis calcd (%) for C H NO- H8 of Ph-phen), 7.80 (s, 1H; H4 of pyridine), 7.72−7.62 (m, 10H; 6 33 18 5 4 2 SPF Re·2.5HO: C, 30.97; H, 1.81; N, 5.47. Found: C, 30.75; H, 1.75; Ph of Ph-phen), 3.46−3.37 (m, 4H; CH of Et, NHCHCHCH), 23 2 2 2 2 2 2 N,5.27. 2.28−2.16 (m, 2H; NHCH CH CH ), 1.91−1.84 (m, 2H; 2 2 2 Complex2b:Yield:146mg(71%).1HNMR(300MHz,acetone- NHCHCHCH), 1.13−1.06 ppm (m, 3H; CH of Et). IR (KBr): 2 2 2 3 d, 298 K, relative to TMS): δ = 9.72 (s, 2H; H2 and H9 of Me- ν=3428(br,N−H),2033(s,CO),1926(s,CO),1655(m,CO), 6 4 phen), 8.86 (s, 1H; H2 of pyridine), 8.73 (s, 1H; H6 of pyridine), 1237(m,C−F,CS),1210(m,C−F),1149(m,C−F),1027(m,C−F), 8.46−8.43(m,3H;H5andH6ofMe-phen,NH),8.32(s,1H;H4of 844 cm−1 (m, PF−). Positive-ion ESI-MS ion clusters at m/z 1287 pyridine),3.48−3.39(m,2H;NHCH 4 CHCH),2.98(s,6H;CH at [M − PF−]+. Elem 6 ental analysis calcd (%) for C H NOSPF Re· 2 2 2 3 6 47 33 6 4 23 C4 and C7 of Me-phen), 2.79 (s, 6H; CH at C3 and C8 of Me- 0.5(CH)CO:C,39.87;H,2.48;N,5.75.Found:C,39.77;H,2.66;N,6.03. 4 3 4 32 phen), 2.36−2.18 (m, 2H; NHCH CH CH ), 1.88−1.78 ppm Instrumentation and Photophysical Measurements. 1H 2 2 2 (m, 2H; NHCHCHCH). IR (KBr): ν = 3446 (br, N−H), 2110 NMR spectra were recorded on a Varian Mercury 300 MHz NMR 2 2 2 (m,NCS),2034(s,CO),1923(s,CO),1668(m,CO), spectrometerat298K.Positive-ionESImassspectrawererecordedon 1243 (m, C−F), 1208 (m, C−F), 1152 (m, C−F), 1030 (m, C−F), a PerkinElmer Sciex API 365 mass spectrometer. IR spectra were 842cm−1(m,PF−).Positive-ionESI-MSionclustersatm/z1146[M− recorded on a PerkinElmer 1600 series FT-IR spectrophotometer. 6 PF−]+.Elementalanalysiscalcd(%)forC H NOSPF Re·2HO:C, ElementalanalyseswerecarriedoutonaVarioELIIICHNelemental 6 37 26 5 4 23 2 33.49;H,2.28;N,5.28.Found:C,33.50;H,2.29;N,5.15. analyzer.Electronicabsorptionandsteady-stateemissionspectrawere Complex3b:Yield:180mg(81%).1HNMR(300MHz,acetone- recorded on a Hewlett-Packard 8453 diode array spectrophotometer d,298K,relativetoTMS):δ=10.02(d,2H;J=4.8Hz,H2andH9 andaSPEXFluoroLog3-TCSPCspectrophotometerequippedwitha 6 of Ph-phen), 8.90 (s, 1H; H2 of pyridine), 8.82 (s, 1H; H6 of Hamamatsu R928 PMT detector, respectively, and the emission 2 pyridine), 8.35−8.29 (m, 4H; H3 and H8 of Ph-phen, NH, H4 of spectrawereuncorrectedforPMTresponses.Emissionlifetimeswere 2 pyridine),8.22(s,2H;H5andH6ofPh-phen),7.79−7.75(m,10H; measured inthe FastMCSor aTCSPClifetime modewith aNano- 2 Ph of Ph-phen), 3.49−3.40 (m, 2H; NHCHCHCH), 2.39−2.18 LED N-375 as the excitation source, respectively. All the solutions for 2 2 2 2 (m, 2H; NHCH CH CH ), 1.89−1.78 ppm (m, 2H; photophysical studies were degassed with no fewer than four successive NHCHCHCH).IR( 2 KBr) 2 :ν= 2 3427(br,N−H),2111(m,NCS), freeze−pump−thaw cycles and stored in a 10 cm3 round-bottom flask 2034(s 2 ,C 2 O) 2 ,1929(s,CO),1666(m,CO),1240(m,C−F), equippedwithasidearm1cmfluorescencecuvetteandsealedfromthe 1208(m,C−F),1150(m,C−F),1030(m,C−F),842cm−1(m,PF−). atmosphere by a Rotaflo HP6/6 quick-release Teflon stopper. Emission 6 Positive-ionESI-MSionclustersatm/z1242[M−PF−]+.Elemental quantumyieldsweremeasuredbytheopticallydilutemethod47awithan analysiscalcd(%)forC H NOSPF Re·HO:C,38.4 6 7;H,2.01;N, aeratedaqueoussolutionof[Ru(bpy)]Cl (Φ =0.028,λ =455nm)as 45 26 5 4 23 2 3 2 em ex 4.98.Found:C,38.43;H,2.23;N,4.73. the standard solution.47b The errors of emission lifetime and quantum [Re(N∧N)(CO) (py-Rf-TU-Et)](CF SO ) (N∧N = phen (1c), Me - yield measurements are estimated to be ±10% and ±20%, respectively. phen (2c), Ph - 3 phen (3c)). A mix 3 ture 3 of [Re(N∧N)(CO)(py-R 4 f- Thelipophilicityofthecomplexesweredeterminedaccordingtoarepor- 2 3 NCS)](PF) (0.08 mmol) and ethylamine (10 μL, 0.16 mmol) was tedmethod.48 6 5852 dx.doi.org/10.1021/om3003575|Organometallics2012,31,5844−5855 Organometallics Article ICP-MS.HeLacellsingrowthmediumwereincubatedwiththerhenium- microscope.Theexcitationwavelengthwas405nm,andtheemissionwas (I)polypyridinecomplex(10μM)ina60mmtissueculturedishfor2h. measured using a 532 nm long-pass filter. In the colocalization experi- The culture medium was then removed and washed thoroughly with ments, after being treated with complex 3c, HeLa cells were incubated PBS(1mL×5).Thecellsweretrypsinizedandharvested.Theharvested with MitoTracker Deep Red FM (100 nM, λ = 633 nm) in a FBS- ex cells,togetherwiththecollectedPBS,weredigestedwith65%HNO at60°C. free medium for 20 min, and the cells were finally washed with PBS 3 The digestedsolutionwasfiltered,andtheconcentrationofrhenium inthe (1 mL × 3). The colocalization coefficient was determined by ImageJ filtratewasmeasuredusinganElan6100DRC-ICP-MSsystem(PerkinElmer (version1.4.3.67). SCIEX Instruments) equipped with a peristaltic pump, Meinhard quartz Fixed-Cell Confocal Imaging. The incubation procedures were nebulizer,cyclonicspraychamber,nickelskimmer,andsamplecones. similartothatoflive-cellconfocalimagingexceptthat,afterwashingwith MTT Assays. Cytotoxicity assays were conducted in 96-well, flat- PBS,thecoverslipswereincubatedinMeOH/PBS(1:1v/v)for4minand bottommicrotiterplates.Thesupplementedculturemedium(100μL) then in MeOH for 4 min. The coverslips were finally washed with PBS with ca. 10000 cells per well was incubated at 37 °C under a 5% CO beforebeingmountedontotheslidesformeasurements. 2 atmospherefor24h.Therhenium(I)polypyridinecomplexwasdissolvedin Agarose Gel Electrophoresis Retardation Assays. Polyplexes the culture medium with 1% DMSO, and the solutions were added to withdifferentN/PratioswerepreparedbymixingbPEI-3corPoly-K-3c the wells.Afterthe microtiterplate was incubated for48h,MTT inPBS andpRL-TKinTris-Clbuffer(10μL,50mM,pH7.4).Afterincubation (5mg/mL,10μL)wasaddedtoeachwell.Themicroplatewasincubatedfor at room temperature for 30 min, the polyplexes were analyzed by another3h.Themediumwasremovedcarefully,andisopropanol(200μL) electrophoresisona0.9%(w/v)agarosegelcontainingethidiumbromide wasaddedtoeach well.Allthe assayswere runinparallelwith apositive withTris-acetatebufferat100Vfor45min.Thegelwasvisualizedusing control,inwhichcisplatinwasusedasacytotoxicagent.Theabsorbanceof aBio-RadGelDocimager. all the solutions at 570 nm was measured with a SPECTRAmax 340 Zeta Potentials and Mean Hydrodynamic Diameter Meas- microplate reader (Molecular Devices Corporation, Sunnyvale, California). urements. A mixture of bPEI-3c or Poly-K-3c and pRL-TK (4 μg) TheIC valuesofthecomplexeswereevaluatedbasedonthepercentagecell withdifferentN/P ratiosinTris-Clbuffer(80μL,50mM,pH7.4)was 50 survivalinadose-dependentmannerrelativetothecontrols. incubatedatroomtemperaturefor30min.Themixturewasthendiluted Labeling of GSH with Complexes 1b−3b. The isothiocyanate 10-fold withthe same buffer.The zeta potentials of the polyplexeswere complex(0.85μmol)inanhydrousDMSO(200μL)wasaddedtoGSH measured using a Zetasizer Nano ZS (Malvern Instruments). Specifica- (21.5 mg, 70 μmol) in a mixture of HO (1.8 mL) and triethylamine tions: sampling time, 10−20 s; medium viscosity, 1.0031 cP; dielectric (20 μL). The suspensionwas incubated 2 for 5 min at room temperature, constant,80.4;temperature,20°C;beam mode F(Ka)= 1.50(Smoluc- andthesolidresiduewasremovedbycentrifugation.Thesupernatantwas howsky). Particle size was determined with the following specifications: loadedontoanFSPEcolumn,whichhadbeenactivatedbyDMF(5mL) samplingtime,180s;mediumviscosity,1.0031cP;refractiveindex(RI) andpreconditionedwithHO.Thecolumnwasoperatedundergradient medium,1.330;RIparticle,1.450;temperature,20°C.Alltheexperiments elution (HO to 40% aque 2 ous MeOH). Finally, the resultant conjugates w■erecarriedoutintriplicate. 2 GSH-1c−GSH-3c were eluted using 60% aqueous MeOH. Positive-ion ESI-MSionclustersatm/z1397[GSH-1c−PF−]+,m/z1453[GSH-2c ASSOCIATED CONTENT −PF 6 −]+,andm/z 1549[GSH-3c −PF 6 −]+. 6 * S Supporting Information Labeling of BSA, bPEI, and Poly-K with Complexes 1b−3b. Electronicabsorptionspectraldataoftherhenium(I)polypyridine Theisothiocyanatecomplexes(1.2μmol)inanhydrousDMSO(50μL) fluorous complexes; electronic absorption spectra of complexes wereaddedtoBSA(10mg,151nmol),bPEI(3mg,120nmol),orPoly- 1a−3a; concentration dependence of surviving HeLa cells after K(2.5mg,83nmol)in50mMcarbonatebuffer(450μL)atpH9.7.The exposure of complexes 1c−3c, respectively, for 48 h; emission suspensionwasstirredfor12hinthedarkatroomtemperature,andthe spectrumofGSH-1cindegassed60%aqueousMeOHat298K; solid residue was removed by centrifugation. The supernatant was then dilutedto1.0mLwith50mMpotassiumphosphatebufferatpH7.4and and synthetic scheme for the rhenium(I) polypyridine fluorous loadedontoaPD-10columnequilibratedwiththesamebuffer.Thefirst complexes.ThismaterialisavailablefreeofchargeviatheInternet elution band with a strong green emission was collected. The resultant a■t http://pubs.acs.org. conjugates were washed successively with potassium phosphate buffer usingaYM-30centricon,concentratedto1.5mLandstoredat4°C.For AUTHOR INFORMATION solubilityreasons,thebuffersforbothbPEIandPoly-Kconjugateswere Corresponding Author finallyexchangedto50mMTris-ClbufferatpH7.4.Onthebasisofthe *E-mail: bhkenlo@cityu.edu.hk. Fax: (852) 3442 0522. Tel: spectroscopic data, the rhenium-to-protein ratios of the BSA conjugates weredeterminedtobeca.1.8−2.7,whicharecomparabletothoseofBSA (852) 3442 7231. labeledbyrelatedrhenium(I)isothiocyanatecomplexes(ca.1.8−2.5).16a Notes Therhenium-to-bPEIandrhenium-to-Poly-Kratiosweredeterminedto T■he authors declare no competing financial interest. beca.0.8−1.1. FluorousSolidPhaseExtraction.AmixtureofGSH-1c(0.7mM) ACKNOWLEDGMENTS andthe20aminoacids(videsupra)(eachat0.1mg/mL)inwater(2mL) WethanktheHongKongUniversityGrantsCommitteeAreas wasloadedontoanFSPEcolumn(2g,8mLtube),whichhadbeenactiva- of Excellence Scheme (AoE/P-03/08), Hong Kong Research tedbyDMF(5mL)andpreconditionedwithHO.Whenthecolumnwas 2 operated under gradient elution (HO to 40% aqueous MeOH), a Grants Council (CityU 102410), and City University of Hong luminescentbandremainedatthetop,a 2 ndtheelutedsolution(flow-through Kong(ProjectNo.7008174)forfinancialsupport.M.-W.L.and fraction) was collected. When the mobile phase was changed to 60% A.W.-T.C.acknowledgeaPostgraduateStudentship,aResearch aqueous MeOH, the luminescent band was eluted and collected (elution Tuition Scholarship, and an Outstanding Academic Perform- fraction).Theinitialmixture,flow-throughfraction,andelutionfractionwere anceAwardadministeredbyCityUniversityofHongKong.We allanalyzedbyESI-MS. aregratefultoMr.KennethKing-KwanLau,Mr.MichaelWai- Live-Cell Confocal Microscopy. HeLa cells in growth medium LunChiang,andMr.Ho-HangChanfortheirassistanceonthe were seeded on a sterilized coverslip in a 60 mm tissue culture dish andgrownat37°Cundera5%CO atmospherefor48h.Theculture c■ellular experiments. 2 mediumwasthenremovedandreplacedwithmedium/DMSO(99:1v/v) containing complex 3c (10 μM) or BSA-3c (10 μM) in medium only. REFERENCES Afterincubationfor2h,themediumwasremovedandthecelllayerwas (1)See,forexample: (a)Horvat́h,I.T.;Rab́ ai,J.Science1994,266, washed with PBS (1 mL × 3). 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