ETM-ANN Approach Application for Thiobenzamide and Quinolizidine Derivatives

Basit Öğe Kaydı
dc.authorid0000-0002-0411-9258
dc.authorid0000-0002-9352-7332
dc.authorid0000-0002-8773-2700
dc.contributor.authorSaracoglu, M.
dc.contributor.authorKandemirli, F.
dc.contributor.authorKovalishyn, V.
dc.contributor.authorArslan, T.
dc.contributor.authorEbenso, E. E.
dc.date.accessioned2019-08-01T13:38:39Z
dc.date.available2019-08-01T13:38:39Z
dc.date.issued2010
dc.departmentNiğde ÖHÜ
dc.description.abstractThe structure anti-influenza activity relationships of thiobenzamide and quinolizidine derivatives, being influenza fusion inhibitors, have been investigated using the electronic-topological method (ETM) and artificial neural network (ANN) method. Molecular fragments specific for active compounds and breaks of activity were calculated for influenza fusion inhibitors by applying the ETM. QSAR descriptors such as molecular weight, E(HOMO), E(LUMO), Delta E, chemical potential, softness, electrophilicity index, dipole moment, and so forth were calculated, and it was found to give good statistical qualities (classified correctly 92%, or 48 compounds from 52 in training set, and 69% or 9 compounds from 13 in the external test set). By using multiple linear regression, several QSAR models were performed with the help of calculated descriptors and the compounds activity data. Among the obtained QSAR models, statistically the most significant one is the one of skeleton 1 with R(2) = 0.999.
dc.description.sponsorshipKocaeli University
dc.description.sponsorshipThis work was financially supported by the Research Fund of Kocaeli University and we thank TUBITAK-ULAKBIM TR-GRID for calculation of molecules. The authors would like to express their sincere gratitude to Professor A. Dimoglo for the fruitful discussions of the results of this study and valuable help in preparing this paper for publishing.
dc.identifier.doi10.1155/2010/693031
dc.identifier.issn1110-7243
dc.identifier.pmid20871848
dc.identifier.scopus2-s2.0-77957850128
dc.identifier.scopusqualityN/A
dc.identifier.urihttps://dx.doi.org/10.1155/2010/693031
dc.identifier.urihttps://hdl.handle.net/11480/4958
dc.identifier.wosWOS:000283171300001
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.institutionauthor[0-Belirlenecek]
dc.language.isoen
dc.publisherHINDAWI PUBLISHING CORPORATION
dc.relation.ispartofJOURNAL OF BIOMEDICINE AND BIOTECHNOLOGY
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.titleETM-ANN Approach Application for Thiobenzamide and Quinolizidine Derivatives
dc.typeArticle

Dosyalar

Koleksiyon

WoS İndeksli Yayınlar Koleksiyonu
PubMed İndeksli Yayın Koleksiyonu
Scopus İndeksli Yayınlar Koleksiyonu