The effect of stereoisomerism on the 4d-qsar study of some dipeptidyl boron derivatives

Basit Öğe Kaydı
dc.contributor.authorÇatalkaya, Sevinç
dc.contributor.authorSabancı, Nazmiye
dc.contributor.authorYavuz, Sevtap Çağlar
dc.contributor.authorSarıpınar, Emin
dc.date.accessioned2020-03-03T12:36:58Z
dc.date.available2020-03-03T12:36:58Z
dc.date.issued2020en_US
dc.departmentFen - Edebiyat Fakültesien_US
dc.description.abstractThe electron conformational genetic algorithm (EC-GA) method had been employed by distinguishing between enantiomers for the first time as a 4D-QSAR approach to reveal the pharmacophore (Pha) and to predict the bioactivity of the dipeptidyl boron compounds. The Electron Conformational Matrices of Congruity (ECMCs) were prepared for all conformers of compounds in the data set based on the quantum chemical calculations at HF/3−21 G level in an aqueous medium. The comparison of the ECMCs within the certain tolerances by the EMRE program revealed the pharmacophore for some dipeptidyl boron derivatives. For the selection of the most influential parameters on the activity and the calculation of theoretical activities, the genetic algorithm with the non-linear least square method was used. The final model was validated by the cross-validation method with the division of the data set into training and test items. The 12-parameter model gave excellent statistical results (R2training = 0.850, R2test = 0.809, q2 = 0.755, q2ext1 = 0.776, q2ext2 = 0.759, q2ext3 = 0.735, CCCtr = 0.922, CCCtest = 0.846, CCCall = 0.905). Because of the inexistence of 4D-QSAR studies on the dipeptidyl boron derivatives and the stereoisomerism effect on the biological activity was examined for the first time for these compounds, this study plays an important role in the development of new boron-containing compounds.en_US
dc.identifier.citationÇatalkaya, S., Sabancı, N., Yavuz, S. Ç., & Sarıpınar, E. (2019). The Effect of Stereoisomerism on the 4D-QSAR Study of Some Dipeptidyl Boron Derivatives. Computational Biology and Chemistry, 107190.en_US
dc.identifier.doi10.1016/j.compbiolchem.2019.107190
dc.identifier.pmid31918171
dc.identifier.scopus2-s2.0-85077448573
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://hdl.handle.net/20.500.12604/2664
dc.identifier.volume84en_US
dc.identifier.wosWOS:000510947400013
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.institutionauthorÇatalkaya, Sevinç
dc.language.isoenen_US
dc.publisherElsevieren_US
dc.relation.ispartofComputational Biology and Chemistry
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/embargoedAccessen_US
dc.snmzKG_20241224
dc.subjectDipeptidyl boronen_US
dc.subjectElectron conformational-genetic algorithm methoden_US
dc.subjectPharmacophoreen_US
dc.subjectStereoisomerismen_US
dc.subject4D-QSARen_US
dc.titleThe effect of stereoisomerism on the 4d-qsar study of some dipeptidyl boron derivativesen_US
dc.typeArticleen_US

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