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dc.contributor.authorGoncagül Serdaroğlu
dc.date.accessioned2024-03-08T05:03:20Z
dc.date.available2024-03-08T05:03:20Z
dc.date.issued2023tr
dc.identifier.urihttps://www.sciencedirect.com/science/article/pii/S147692712300052X?via%3Dihub
dc.identifier.urihttps://hdl.handle.net/20.500.12418/14982
dc.description.abstractPoor pharmacokinetic and safety profiles create significant hurdles in the drug development process. This work focuses on a detailed understanding of drug discovery interplay among physicochemical, pharmacokinetic, toxicity endpoints, and antioxidant properties of oxindole derivatives. DFT compıutations were also performed at B3LYP/6-311G** level to evaluate the physicochemical properties, global reactivity features, and intramolecular interactions. The BOILED-Egg pharmacokinetic model envisaged gastrointestinal absorption, blood-brain barrier penetration, and no interaction with p-glycoprotein for compounds C1 and C2. The physicochemical evaluation revealed that C1 possesses superior drug-like properties fit for oral absorption. Both derivatives were predicted to have high plasma protein binding, efficient distribution, and inhibiting CYP 450 major isoforms but serve as substrates only for a few of them. Both molecules have mild to moderate clearance rates. Out of ten toxicity parameters, only hepatotoxicity was predicted. DFT results implied that the meta position of the -OH group made the possibility of charge transfer greater than -para positioned -OH, due to the ΔNmax (eV) values of molecules C1 and C2 being calculated at 2.596 and 2.477, respectively. Both C1 and C2 exhibited a concentration dependant DPPH and ABTS radical scavenging activity. The chemical structure-physicochemical-pharmacokinetic relationship identified the meta position as the favorite for the electron-withdrawing hydroxyl group. This provides useful insight to medicinal chemists to design 6-chlorooxindole derivatives with an acceptable drug-like and pharmacokinetic property.tr
dc.language.isoengtr
dc.publisherElseviertr
dc.relation.isversionof10.1016/j.compbiolchem.2023.107861tr
dc.rightsinfo:eu-repo/semantics/openAccesstr
dc.titlePhysicochemical properties, drug likeness, ADMET, DFT studies, and in vitro antioxidant activity of oxindole derivativestr
dc.typearticletr
dc.relation.journalComputational Biology and Chemistrytr
dc.contributor.departmentEğitim Fakültesitr
dc.identifier.volume104tr
dc.identifier.issue1tr
dc.identifier.endpage107861tr
dc.identifier.startpage107861tr
dc.relation.publicationcategoryUluslararası Hakemli Dergide Makale - Kurum Öğretim Elemanıtr


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