Quantum Chemical Benchmark Study on Valdecoxib, a Potent and Selective Inhibitor of COX-2, and its Hydroxylated Derivative

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dc.contributor.authorSerin, Sümeyya
dc.contributor.authorUlu, Oznur Dogan
dc.date.accessioned2024-08-04T19:42:54Z
dc.date.available2024-08-04T19:42:54Z
dc.date.issued2022
dc.departmentİnönü Üniversitesien_US
dc.description.abstractIn this work, quantum chemical calculations were performed on valdecoxib (VLB), a highly selective and potent COX-2 inhibitor, and its hydroxylated derivative (1H-VLB), an active metabolite. The geometry optimizations and frequency calculations were carried out by using density functional theory (DFT)/B3LYP functional with the 6- 311++G (d, p) basis set. To define water phase behaviors, calculations were renewed by using universal SMD solvation model for both molecules. Structural and thermodynamic parameters, FT-IR analysis, Mulliken population analysis (MPA), frontier molecular orbital (FMO) analysis, natural bond orbital (NBO) analysis, and electrostatic surface properties were investigated in detail. Quantum chemical reactivity identifiers were calculated separately for both vacuum and water environment in order to evaluate the bioactivity tendency of both mentioned compounds. When the bioactivity of VLB and 1H-VLB molecules were compared based on quantum chemical reactivity identifiers, it was observed that the VLB molecule was more active. Moreover, druglikeness properties of studied molecules were predicted by means of Molinspiration cheminformatics software. Molecular lipophilicity potential (MLP)en_US
dc.identifier.doi10.17776/csj.1086277
dc.identifier.endpage231en_US
dc.identifier.issn2587-2680
dc.identifier.issn2587-246X
dc.identifier.issue2en_US
dc.identifier.startpage221en_US
dc.identifier.trdizinid1116454en_US
dc.identifier.urihttps://doi.org/10.17776/csj.1086277
dc.identifier.urihttps://search.trdizin.gov.tr/yayin/detay/1116454
dc.identifier.urihttps://hdl.handle.net/11616/88778
dc.identifier.volume43en_US
dc.indekslendigikaynakTR-Dizinen_US
dc.language.isoenen_US
dc.relation.ispartofCumhuriyet Science Journalen_US
dc.relation.publicationcategoryMakale - Ulusal Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.titleQuantum Chemical Benchmark Study on Valdecoxib, a Potent and Selective Inhibitor of COX-2, and its Hydroxylated Derivativeen_US
dc.typeArticleen_US

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