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

Goncagül Serdaroğlu

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

dc.contributor.author	Goncagül Serdaroğlu
dc.date.accessioned	2024-03-08T05:05:18Z
dc.date.available	2024-03-08T05:05:18Z
dc.date.issued	2023	tr
dc.department	Eğitim Fakültesi	tr
dc.description.abstract	This 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.	tr
dc.identifier.endpage	192	tr
dc.identifier.issue	2	tr
dc.identifier.startpage	174	tr
dc.identifier.uri	https://hdl.handle.net/20.500.12418/14988
dc.identifier.volume	13	tr
dc.language.iso	en	en_US
dc.publisher	Dergipark	tr
dc.relation.ispartof	Ordu University Journal of Science and Technology	en_US
dc.relation.publicationcategory	Ulusal Hakemli Dergide Makale - Kurum Öğretim Elemanı	tr
dc.rights	info:eu-repo/semantics/openAccess	tr
dc.title	Computational Insights in Drug-likeness and ADMT Properties of -dienes Resemble of Geranial	en_US
dc.type	Article	en_US