STRUCTURAL INVESTIGATION, DRUG LIKENESS SCORING AND STRUCTURE ACTIVITY/PROPERTY RELATIONSHIPS APPLIED ON 1,2,3-THIADIAZOLE DERIVATIVES, WITH KINASE INHIBITORS ACTIVITY

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dc.contributor.authorOukil, Oualid
dc.contributor.authorTchouar, Noureddine
dc.contributor.authorBelaidli, Salah
dc.contributor.authorSalah, Toufik
dc.contributor.authorCinar, Mehmet
dc.date.accessioned2024-10-04T18:53:48Z
dc.date.available2024-10-04T18:53:48Z
dc.date.issued2017
dc.departmentBayburt Üniversitesien_US
dc.description.abstractAll calculations and the equilibrium geometries of 1,2,3-thiadiazole have been performed using ab initiolHF, MP2 and DFT methods with different basis sets. The molecular electrostatic potential surface (MESP) that reveals centers of reactivity of the molecule and substitution effects of the molecular system have been studied using the HSAB principle (Hard Soft Acid and Base). Also, the multi-parameter optimization (MPO) methods and structure activity/property relationship studies were carried out on twenty-one molecules of 1,2,3thiadiazole derivatives which are potent VEGFR-2/KDR kinase inhibitors. In the present work results such as net charges, bond lengths, dipole moments, QSAR properties, Lipinski's parameters, Lipophilic Efficiency (LipE), have been calculated and discussed.en_US
dc.identifier.endpage92en_US
dc.identifier.issn0035-3930
dc.identifier.issue1en_US
dc.identifier.startpage81en_US
dc.identifier.urihttp://hdl.handle.net/20.500.12403/3706
dc.identifier.volume62en_US
dc.identifier.wosWOS:000395957100010en_US
dc.identifier.wosqualityQ4en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.language.isoenen_US
dc.publisherEditura Acad Romaneen_US
dc.relation.ispartofRevue Roumaine De Chimieen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectAtomic Physicochemical Parametersen_US
dc.subjectDirected Quantitative Structureen_US
dc.subjectConformational-Analysisen_US
dc.subjectElectronic-Structureen_US
dc.subjectTheoretical Ramanen_US
dc.subjectSurfaceen_US
dc.subjectSolubilityen_US
dc.subjectIren_US
dc.titleSTRUCTURAL INVESTIGATION, DRUG LIKENESS SCORING AND STRUCTURE ACTIVITY/PROPERTY RELATIONSHIPS APPLIED ON 1,2,3-THIADIAZOLE DERIVATIVES, WITH KINASE INHIBITORS ACTIVITYen_US
dc.typeArticleen_US

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