Computational Insights in Drug-likeness and ADMT Properties of -dienes Resemble of Geranial

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dc.contributor.authorSerdaroğlu, Goncagül
dc.date.accessioned2024-10-26T17:43:10Z
dc.date.available2024-10-26T17:43:10Z
dc.date.issued2023
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstractThis research aims to analyze the drug development potential of geranial, a naturally occurring compound known for its medicinal properties, through in-depth ADMT (Absorption, Distribution, Metabolism, and Toxicity) profiling and Density Functional Theory (DFT) calculations, at B3LYP/6-311G** level and basis set. The optimized and confirmed structures of the data set were used for further computations. The FMO \"Frontier Molecular Orbital\" energies and MEP \"Molecular Electrostatic Potential\" were considered to elucidate the possible reactivity features and regions of the molecules, respectively. Concurrently, DFT calculations helped to elucidate the compound's electronic properties and structural stability, further affirming its suitability for drug development. These findings emphasize the potential of compounds structurally related to geranial in the pharmaceutical field and underline the necessity of similar evaluations for novel drug candidates, ensuring safety and efficacy while mitigating potential risks to human health and the environment.
dc.identifier.doi10.54370/ordubtd.1308195
dc.identifier.endpage192
dc.identifier.issn2146-6440
dc.identifier.issn2146-6459
dc.identifier.issue2
dc.identifier.startpage174
dc.identifier.trdizinid1219114
dc.identifier.urihttps://doi.org/10.54370/ordubtd.1308195
dc.identifier.urihttps://search.trdizin.gov.tr/tr/yayin/detay/1219114
dc.identifier.urihttps://hdl.handle.net/20.500.12418/25049
dc.identifier.volume13
dc.indekslendigikaynakTR-Dizin
dc.language.isoen
dc.relation.ispartofOrdu Üniversitesi Bilim ve Teknoloji Dergisi
dc.relation.publicationcategoryMakale - Ulusal Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.subjectGerenial
dc.subjectADMET study
dc.subjectDFT computations
dc.titleComputational Insights in Drug-likeness and ADMT Properties of -dienes Resemble of Geranial
dc.typeArticle

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