Advanced Search

Show simple item record

dc.contributor.authorÖzalp, A.
dc.contributor.authorYavuz, S.Ç.
dc.contributor.authorSabancı, N.
dc.contributor.authorÇapur, F.
dc.contributor.authorKökbudak, Z.
dc.contributor.authorSarıpınar, E.
dc.date.accessioned2024-06-11T08:26:54Z
dc.date.available2024-06-11T08:26:54Z
dc.date.issued2016en_US
dc.identifier.issn1062-936X
dc.identifier.urihttps://doi.org/10.1080/1062936X.2016.1174152
dc.identifier.urihttps://hdl.handle.net/20.500.12573/2197
dc.description.abstractIn this paper, we present the results of pharmacophore identification and bioactivity prediction for pyrrolo[2,1-c][1,4]benzodiazepine derivatives using the electron conformational–genetic algorithm (EC–GA) method as 4D-QSAR analysis. Using the data obtained from quantum chemical calculations at PM3/HF level, the electron conformational matrices of congruity (ECMC) were constructed by EMRE software. The ECMC of the lowest energy conformer of the compound with the highest activity was chosen as the template and compared with the ECMCs of the lowest energy conformer of the other compounds within given tolerances to reveal the electron conformational submatrix of activity (ECSA, i.e. pharmacophore) by ECSP software. A descriptor pool was generated taking into account the obtained pharmacophore. To predict the theoretical activity and select the best subset of variables affecting bioactivities, the nonlinear least square regression method and genetic algorithm were performed. For four types of activity including the GI50, TGI, LC50 and IC50 of the pyrrolo[2,1-c][1,4] benzodiazepine series, the r2 train, r2 test and q2 values were 0.858, 0.810, 0.771; 0.853, 0.848, 0.787; 0.703, 0.787, 0.600; and 0.776, 0.722, 0.687, respectively.en_US
dc.description.sponsorshipThis work was supported by the Research Fund of Erciyes University under [grant number FBD-10-2980]; and the Scientific Technical Research Council of Turkey (TUBITAK) under [grant number 105T396] and [grant number 107T385].en_US
dc.language.isoengen_US
dc.publisherTaylor and Francis Ltd.en_US
dc.relation.isversionof10.1080/1062936X.2016.1174152en_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subject4D-QSARen_US
dc.subjectpharmacophoreen_US
dc.subjectelectron conformational methoden_US
dc.subjectElectron conformational–genetic algorithmen_US
dc.subjectgenetic algorithmen_US
dc.subjectpyrrolo[2,1-c][1,4]benzodiazepinesen_US
dc.title4D-QSAR investigation and pharmacophore identification of pyrrolo[2,1-c][1,4]benzodiazepines using electron conformational–genetic algorithm methoden_US
dc.typearticleen_US
dc.contributor.departmentAGÜ, Mühendislik Fakültesi, Bilgisayar Mühendisliği Bölümüen_US
dc.contributor.institutionauthorÇopur, Fatih
dc.identifier.volume27en_US
dc.identifier.issue4en_US
dc.identifier.startpage317en_US
dc.identifier.endpage342en_US
dc.relation.journalSAR and QSAR in Environmental Researchen_US
dc.relation.tubitak105T396
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US


Files in this item

Thumbnail

This item appears in the following Collection(s)

Show simple item record