Ab Initio Calculations on some Antiepileptic Drugs such as Phenytoin, Phenbarbital, Ethosuximide and Carbamazepine

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dc.authoridOrtiz, Joseph Vincent -- 0000-0002-9277-0226en_US
dc.contributor.authorSerdaroglu, Goncagul
dc.contributor.authorOrtiz, J. V.
dc.date.accessioned2019-07-27T12:10:23Z
dc.date.accessioned2019-07-28T09:40:47Z
dc.date.available2019-07-27T12:10:23Z
dc.date.available2019-07-28T09:40:47Z
dc.date.issued2017
dc.department[Serdaroglu, Goncagul -- Ortiz, J. V.] Auburn Univ, Dept Chem & Biochem, Auburn, AL 36849 USA -- [Serdaroglu, Goncagul] Cumhuriyet Univ, Dept Math & Sci Educ, Fac Educ, TR-58140 Sivas, Turkeyen_US
dc.description.abstractThis research deals with some antiepileptic agents that are used to treat antiepileptic seizures. Stable conformational structures corresponding to potential energy minima for each molecule are determined in the gas phase with both Hartree-Fock and density functional methods. Polarizable continuum models have been employed to assess solvent effects on the activity of global minimum structures, and each molecule has become stabilized with increasing solvent dielectric constant. To examine structure-activity relationships, electron propagator calculations of ionization energies, electron affinities, and corresponding energy gaps with the Outer Valence Green's Function (OVGF) and Partial Third Order (P3) approximations have also been performed to compare with Koopmans's Theorem results. The best correlation between logED(50) and electron affinity values, with a linear regression coefficient of 0.98 and a standard deviation of 0.19, is obtained for Koopmans's Theorem with the 6-311++g** basis set in chloroform.en_US
dc.identifier.doi10.1007/s11224-016-0898-3en_US
dc.identifier.endpage964en_US
dc.identifier.issn1040-0400
dc.identifier.issn1572-9001
dc.identifier.issue4en_US
dc.identifier.scopus2-s2.0-85006106375en_US
dc.identifier.scopusqualityQ3
dc.identifier.startpage957en_US
dc.identifier.urihttps://dx.doi.org/10.1007/s11224-016-0898-3
dc.identifier.urihttps://hdl.handle.net/20.500.12418/6724
dc.identifier.volume28en_US
dc.identifier.wosWOS:000404241800005en_US
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherSPRINGER/PLENUM PUBLISHERSen_US
dc.relation.ispartofSTRUCTURAL CHEMISTRYen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectDFTen_US
dc.subjectHFen_US
dc.subjectEPT calculationsen_US
dc.subjectAnticonvulsant activityen_US
dc.subjectSolvent effecten_US
dc.titleAb Initio Calculations on some Antiepileptic Drugs such as Phenytoin, Phenbarbital, Ethosuximide and Carbamazepineen_US
dc.typeArticleen_US

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