Carvacrol and 4-IP-2-MeO-1-MB derivatives: DFT computations and drug-likeness studies

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dc.contributor.authorSerdaroğlu, G.
dc.date.accessioned2025-05-04T16:41:55Z
dc.date.available2025-05-04T16:41:55Z
dc.date.issued2024
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstractThis work deals with the detailed computational investigation of carvacrol and 4-IP-2-MeO-1-MB (4-isopropyl-2-methoxy-1-methylbenzene) derivatives which include an -OCH3 functionality instead of an -OH group. Molecular orbital studies were performed at B3LYP/6-311G** level of the theory, in the gas phase. FMO analyses disclosed that CM compound would gain higher charge transfer capability in the presence of halogen. Also, the lipophilicity, water-solubility, drug-likeness, and ADMT properties were predicted to enlighten the possible bioavailability, physicochemical, and pharmacokinetic characteristics, as well as the adverse effects on both health and environment. © 2024 Bulgarian Academy of Sciences, Union of Chemists in Bulgaria.
dc.description.sponsorshipScientific Research Projects Department of Sivas Cumhuriyet University, (EĞT-2023-098)
dc.identifier.doi10.34049/bcc.56.3.GS-M
dc.identifier.endpage254
dc.identifier.issn0861-9808
dc.identifier.issue3
dc.identifier.scopus2-s2.0-85216364429
dc.identifier.scopusqualityQ4
dc.identifier.startpage247
dc.identifier.urihttps://doi.org/10.34049/bcc.56.3.GS-M
dc.identifier.urihttps://hdl.handle.net/20.500.12418/34982
dc.identifier.volume56
dc.indekslendigikaynakScopus
dc.institutionauthorSerdaroğlu, G.
dc.language.isoen
dc.publisherBulgarska Akademiya na Naukite
dc.relation.ispartofBulgarian Chemical Communications
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_Scopus_20250504
dc.subjectCarvacrol
dc.subjectDFT
dc.subjectdrug likeness
dc.subjectFMO & MEP
dc.titleCarvacrol and 4-IP-2-MeO-1-MB derivatives: DFT computations and drug-likeness studies
dc.typeArticle

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