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.authorid57194949202
dc.authorid22136501900
dc.authorid6602639857
dc.authorid56559887200
dc.authorid15764678000
dc.contributor.authorOukil O.
dc.contributor.authorTchouar N.
dc.contributor.authorBelaidi S.
dc.contributor.authorSalah T.
dc.contributor.authorCinar M.
dc.date.accessioned20.04.201910:49:12
dc.date.accessioned2019-04-20T21:43:27Z
dc.date.available20.04.201910:49:12
dc.date.available2019-04-20T21:43:27Z
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 initio/HF, 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 1,2,3-thiadiazole 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. (Figure Presented). © 2017, Editura Academiei Romane. All rights reserved.en_US
dc.identifier.endpage92
dc.identifier.issn0035-3930
dc.identifier.issue1
dc.identifier.scopus2-s2.0-85024362013en_US
dc.identifier.scopusqualityN/Aen_US
dc.identifier.startpage81
dc.identifier.urihttps://hdl.handle.net/20.500.12403/565
dc.identifier.volume62
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherEditura Academiei Romane
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.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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