Application of electron conformational-genetic algorithm approach to 1,4-dihydropyridines as calcium channel antagonists: pharmacophore identification and bioactivity prediction

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dc.contributor.authorGecen, Nazmiye
dc.contributor.authorSaripinar, Emin
dc.contributor.authorYanmaz, Ersin
dc.contributor.authorSahin, Kader
dc.date.accessioned2024-12-24T19:24:28Z
dc.date.available2024-12-24T19:24:28Z
dc.date.issued2012
dc.departmentSiirt Üniversitesi
dc.description.abstractTwo different approaches, namely the electron conformational and genetic algorithm methods (EC-GA), were combined to identify a pharmacophore group and to predict the antagonist activity of 1,4-dihydropyridines (known calcium channel antagonists) from molecular structure descriptors. To identify the pharmacophore, electron conformational matrices of congruity (ECMC)-which include atomic charges as diagonal elements and bond orders and interatomic distances as off-diagonal elements-were arranged for all compounds. The ECMC of the compound with the highest activity was chosen as a template and compared with the ECMCs of other compounds within given tolerances to reveal the electron conformational submatrix of activity (ECSA) that refers to the pharmacophore. The genetic algorithm was employed to search for the best subset of parameter combinations that contributes the most to activity. Applying the model with the optimum 10 parameters to training (50 compounds) and test (22 compounds) sets gave satisfactory results (R-training(2) = 0.848, R-test(2) = 0.904, with a cross-validated q(2) = 0.780).
dc.description.sponsorshipScientific Technical Research Council of Turkey (TUBITAK) [107T385]; Erciyes University (BAP) [FBD-09-928]
dc.description.sponsorshipThis project was financially supported by the Scientific Technical Research Council of Turkey (TUBITAK, Grant No. 107T385) and the Research Fund of Erciyes University (BAP, Project Number: FBD-09-928). The authors are grateful to Mustafa Yildirim, Fatih Copur and Serkan Sahin for their valuable suggestions.
dc.identifier.doi10.1007/s00894-011-1024-5
dc.identifier.endpage82
dc.identifier.issn1610-2940
dc.identifier.issn0948-5023
dc.identifier.issue1
dc.identifier.pmid21451963
dc.identifier.scopus2-s2.0-84856275323
dc.identifier.scopusqualityQ2
dc.identifier.startpage65
dc.identifier.urihttps://doi.org/10.1007/s00894-011-1024-5
dc.identifier.urihttps://hdl.handle.net/20.500.12604/6002
dc.identifier.volume18
dc.identifier.wosWOS:000298756500006
dc.identifier.wosqualityQ1
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.language.isoen
dc.publisherSpringer
dc.relation.ispartofJournal of Molecular Modeling
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_20241222
dc.subjectDihydropyridines
dc.subjectDrug design
dc.subjectElectron conformational-genetic algorithm
dc.subjectPharmacophore
dc.subject4D-QSAR
dc.titleApplication of electron conformational-genetic algorithm approach to 1,4-dihydropyridines as calcium channel antagonists: pharmacophore identification and bioactivity prediction
dc.typeArticle

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