Molecular polar surface area, total solvent accessible surface area (SASA), heat of formation, and gamma-ray attenuation properties of some flavonoids

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dc.authoridHüseyin Ozan Tekin / 0000-0002-0997-3488en_US
dc.authorscopusidHüseyin Ozan Tekin / 56971130700en_US
dc.authorwosidHüseyin Ozan Tekin / J-9611-2016
dc.contributor.authorTekin, Hüseyin Ozan
dc.contributor.authorAlmisned, Ghada
dc.contributor.authorIssa, Shams A. M.
dc.contributor.authorKaşıkçı, Emel Serdaroğlu
dc.contributor.authorArooj, Mahreen
dc.contributor.authorEne, Antoaneta
dc.contributor.authorAl-Buriahi, M.S
dc.contributor.authorKonuk, Muhsin
dc.contributor.authorZakaly, Hesham M. H.
dc.date.accessioned2022-04-11T11:36:45Z
dc.date.available2022-04-11T11:36:45Z
dc.date.issued2022en_US
dc.departmentİstinye Üniversitesi, Mühendislik ve Doğa Bilimleri Fakültesi, Bilgisayar Mühendisliği Bölümüen_US
dc.description.abstractThe chemical and physical characteristics of several flavonoid compounds such as geraniol, thymoquinone, betaine, apigenin, N-acetylcysteine, catechin, l-carnosine, epigallocatachin, and saponarin were examined in this work. Numerous molecular properties of all flavonoid compounds used in this study were calculated using the Calculate Molecular Properties module of Accelrys Discovery Studio v20.1.0.19295.0. These properties included molecular polar surface area, total solvent accessible surface area, and heat of formation. We used the MCNPX general-purpose Monte Carlo code in combination with the Phy-X PSD software to determine gamma-ray interaction parameters such as attenuation coefficients, effective atomic numbers, and buildup factors. The findings indicate that the flavonoids’ elemental compositions have a direct effect on their chemical and physical properties. Additionally, a synergistic interaction of chemical and physical behaviors has been observed. Among the flavonoids studied, saporanin was shown to have the highest polar surface area and solvent accessible surface area, as well as the highest stability. Additionally, saporanin had the strongest gamma-ray attenuation characteristics across a broad photon energy range. It may be inferred that saporanin’s elemental structure enables a synergistic relationship between its chemical and physical characteristics. The findings of this study may contribute to the evaluation of saporanin’s hypoglycemic, antibacterial, and hepatoprotective effects. Copyright © 2022 Tekin, ALMisned, Issa, Kasikci, Arooj, Ene, Al-Buriahi, Konuk and Zakaly.en_US
dc.identifier.citationTekin, H. O., Almisned, G., Issa, S. A., Kasikci, E. S., Arooj, M., Ene, A., ... & Zakaly, H. M. (2022). Molecular Polar Surface Area, Total Solvent Accessible Surface Area (SASA), Heat of Formation, and Gamma-Ray Attenuation Properties of Some Flavonoids. Frontiers in Physics, 104.en_US
dc.identifier.doi10.3389/fphy.2022.838725en_US
dc.identifier.issn2296-424Xen_US
dc.identifier.scopus2-s2.0-85127269241en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.urihttps://doi.org/10.3389/fphy.2022.838725
dc.identifier.urihttps://hdl.handle.net/20.500.12713/2634
dc.identifier.volume10en_US
dc.identifier.wosWOS:000777736700001en_US
dc.identifier.wosqualityQ2en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.institutionauthorTekin, Hüseyin Ozan
dc.language.isoenen_US
dc.publisherFrontiers Media S.A.en_US
dc.relation.ispartofFrontiers in Physicsen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectChemical Propertiesen_US
dc.subjectFlavonoidsen_US
dc.subjectPolar Surface Areaen_US
dc.subjectRadiation Attenuationen_US
dc.subjectSASAen_US
dc.titleMolecular polar surface area, total solvent accessible surface area (SASA), heat of formation, and gamma-ray attenuation properties of some flavonoidsen_US
dc.typeArticleen_US

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