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Conformational analysis of two novel cytotoxic C2-substituted pyrrolo 2,3-f quinolines in aqueous media, organic solvents, membrane bilayers and at the putative active site

dc.creatorVarvarigou, N.en
dc.creatorMegariotis, G.en
dc.creatorLeonis, G.en
dc.creatorVrontaki, E.en
dc.creatorManiati, A. M.en
dc.creatorVlachou, M.en
dc.creatorEikosipentaki, A.en
dc.creatorKompogennitaki, R.en
dc.creatorPapadopoulos, M. G.en
dc.creatorGrdadolnik, S. G.en
dc.creatorKomiotis, D.en
dc.creatorMavromoustakos, T.en
dc.creatorTsotinis, A.en
dc.date.accessioned2015-11-23T10:53:20Z
dc.date.available2015-11-23T10:53:20Z
dc.date.issued2012
dc.identifier10.1016/j.bmc.2012.09.012
dc.identifier.issn0968-0896
dc.identifier.urihttp://hdl.handle.net/11615/34343
dc.description.abstractWe have performed: (i) conformational analysis of two novel cytotoxic C2-substituted pyrrolo[2,3-f]quinolines Se and 5g in deuterated dimethylsulfoxide (DMSO-d(6)) utilizing NOE results from NMR spectroscopy; (ii) molecular dynamics (MD) calculations in water, DMSO and dimyristoyl phosphatidylcholine bilayers and (iii) molecular docking and MD calculations on DNA nucleotide sequences. The obtained results for the two similar in structure molecules showed differences in: (i) their conformational properties in silico and in media that reasonably simulate the biological environment; (ii) the way they are incorporated into the lipid bilayers and therefore their diffusion ability and (iii) molecular docking capacity as it is depicted from their different binding scores. (C) 2012 Elsevier Ltd. All rights reserved.en
dc.source.uri<Go to ISI>://WOS:000310185900006
dc.subjectCytotoxic agentsen
dc.subjectConformational analysisen
dc.subjectNMR spectroscopyen
dc.subjectMolecularen
dc.subjectdynamicsen
dc.subjectMolecular dockingen
dc.subjectLipid bilayersen
dc.subjectMOLECULAR-DYNAMICS SIMULATIONSen
dc.subjectEFFICIENT GENERATIONen
dc.subjectCOMPUTER-SIMULATIONen
dc.subjectAM1-BCC MODELen
dc.subjectMINOR-GROOVEen
dc.subjectDNAen
dc.subjectCHEMISTRYen
dc.subjectGROMACSen
dc.subjectCOMPLEXen
dc.subjectTOOLen
dc.subjectBiochemistry & Molecular Biologyen
dc.subjectChemistry, Medicinalen
dc.subjectChemistry,en
dc.subjectOrganicen
dc.titleConformational analysis of two novel cytotoxic C2-substituted pyrrolo 2,3-f quinolines in aqueous media, organic solvents, membrane bilayers and at the putative active siteen
dc.typejournalArticleen


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