Pharmacophore Modelling and 4D-QSAR Study of Ruthenium(II) Arene Complexes as Anticancer Agents (Inhibitors) by Electron Conformational-Genetic Algorithm Method

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dc.authoridSABANCI, NAZMIYE/0000-0002-0733-1692
dc.contributor.authorYavuz, Sevtap Caglar
dc.contributor.authorSabanci, Nazmiye
dc.contributor.authorSaripinar, Emin
dc.date.accessioned2024-12-24T19:30:36Z
dc.date.available2024-12-24T19:30:36Z
dc.date.issued2018
dc.departmentSiirt Üniversitesi
dc.description.abstractObjective: The EC-GA method was employed in this study as a 4D-QSAR method, for the identification of the pharmacophore (Pha) of ruthenium(II) arene complex derivatives and quantitative prediction of activity. Methods: The arrangement of the computed geometric and electronic parameters for atoms and bonds of each compound occurring in a matrix is known as the electron-conformational matrix of congruity (ECMC). It contains the data from HF/3-21G level calculations. Compounds were represented by a group of conformers for each compound rather than a single conformation, known as fourth dimension to generate the model. ECMCs were compared within a certain range of tolerance values by using the EMRE program and the responsible pharmacophore group for ruthenium(II) arene complex derivatives was found. For selecting the sub-parameter which had the most effect on activity in the series and the calculation of theoretical activity values, the non-linear least square method and genetic algorithm which are included in the EMRE program were used. In addition, compounds were classified as the training and test set and the accuracy of the models was tested by cross-validation statistically. Results: The model for training and test sets attained by the optimum 10 parameters gave highly satisfactory results with R-training(2) = 0.817, q(2) = 0.718 and SEtraining = 0.066, q(2) (ext1) = 0.867, q(2) (ext2) = 0.849, q(2) (ext3) = 0.895, ccc(tr) = 0.895, ccc(test) = 0.930 and cc(call) = 0.905. Conclusion: Since there is no 4D-QSAR research on metal based organic complexes in the literature, this study is original and gives a powerful tool to the design of novel and selective ruthenium(II) arene complexes.
dc.description.sponsorshipScientific Research Projects Chairmanship (BAP) of Erciyes University [FBY-12-4037]
dc.description.sponsorshipThis study was supported by the Scientific Research Projects Chairmanship (BAP) of Erciyes University (Project Number: FBY-12-4037).
dc.identifier.doi10.2174/1573409913666170529103206
dc.identifier.endpage94
dc.identifier.issn1573-4099
dc.identifier.issn1875-6697
dc.identifier.issue1
dc.identifier.pmid28554315
dc.identifier.scopus2-s2.0-85046081792
dc.identifier.scopusqualityQ3
dc.identifier.startpage79
dc.identifier.urihttps://doi.org/10.2174/1573409913666170529103206
dc.identifier.urihttps://hdl.handle.net/20.500.12604/7607
dc.identifier.volume14
dc.identifier.wosWOS:000428026900008
dc.identifier.wosqualityQ4
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.language.isoen
dc.publisherBentham Science Publ Ltd
dc.relation.ispartofCurrent Computer-Aided Drug Design
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_20241222
dc.subject4D-QSAR
dc.subjectruthenium(II) arene complexes
dc.subjectpharmacophore
dc.subjectelectron conformational-genetic algorithm method
dc.titlePharmacophore Modelling and 4D-QSAR Study of Ruthenium(II) Arene Complexes as Anticancer Agents (Inhibitors) by Electron Conformational-Genetic Algorithm Method
dc.typeArticle

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