Exploring Impacts of Oil and Water Environments on Structural and Electronic Features of Vitamin B3 along with DFT Calculations

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dc.contributor.authorSaadh, Mohamed J.
dc.contributor.authorMuhammad, Faris Anad
dc.contributor.authorMahdavi, Romina
dc.contributor.authorParizi, Yasaman Nazariyan
dc.contributor.authorBalali, Ebrahim
dc.contributor.authorCotrina-Aliaga, Juan Carlos
dc.contributor.authorAdil, Mohaned
dc.date.accessioned2025-03-17T12:22:54Z
dc.date.available2025-03-17T12:22:54Z
dc.date.issued2023
dc.departmentTarsus Üniversitesi
dc.description.abstractDensity functional theory (DFT) calculations were performed to investigate the features of vitamin B3 (Vit-B3) in oil and water environments. Two up and down structural conformations were found based on the orientation of hydrogen atom of attached carboxylic acid group to pyridine scaffold, in which the up-conformation was found more suitable than the down-conformation. The models were stabilized in gas phases and 1-octanol and water solvents environments to explore the partition coefficient (LogP) for each conformation. In addition, the electronic features were investigated based on frontier molecular orbital levels. The results of this work indicated a higher suitability of formation for the up-conformation in all three environments and the highest suitability of formation of both up and down conformations in water medium. Accordingly, the LogP value was found smaller than one indicating watery tendency for the models. As a final remark, the structural and electronic features of Vit-B3 indicated insights into its development for further applications. © 2023 by SPC (Sami Publishing Company).
dc.identifier.doi10.26655/JMCHEMSCI.2023.10.17
dc.identifier.endpage2431
dc.identifier.issn2651-4702
dc.identifier.issue10
dc.identifier.scopus2-s2.0-85163813438
dc.identifier.scopusqualityQ2
dc.identifier.startpage2419
dc.identifier.urihttps://doi.org/10.26655/JMCHEMSCI.2023.10.17
dc.identifier.urihttps://hdl.handle.net/20.500.13099/1460
dc.identifier.volume6
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherSami Publishing Company
dc.relation.ispartofJournal of Medicinal and Chemical Sciences
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.snmzKA_Scopus_20250316
dc.subjectDensity functional theory
dc.subjectLogP
dc.subjectNiacin
dc.subjectNicotinic acid
dc.subjectSolvents
dc.subjectVitamin B3
dc.titleExploring Impacts of Oil and Water Environments on Structural and Electronic Features of Vitamin B3 along with DFT Calculations
dc.typeArticle

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