Theoretical Investigations on Phytochemicals: Physical Chemistry, FMO, MEP, Lipophilicity, Water Solubility, Drug-likeness, and Bioavailability

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dc.contributor.authorKarakuş, Nihat
dc.date.accessioned2024-10-26T17:34:05Z
dc.date.available2024-10-26T17:34:05Z
dc.date.issued2024
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstractNaturally-existing chemicals especially phytochemicals have been commonly used for medicinal purposes in terms of both traditional and contemporary respects. Allyl isothiocyanate structure exhibits antimicrobial and anticancer activity, whereas the allitridin, as one of the main components of the garlic, showed antifungal, antitumor, and antioxidant activity. Arabinose and galactose as monosaccharides also play a main role in drug-design research to facilitate drug delivery to target cells and regulate insulin resistance, respectively. Herein, the 3-isothiocyanatoprop-1-ene (Allyl isothiocyanate, AITC), 2,3,4,5-tetrahydroxypentanal (Ar, Arabinose), 1,3-diallyltrisulfane (Allitridin, DATS), 6-(hydroxymethyl)tetrahydro-2H-pyran-2,3,4,5-tetraol (Galactose, Gal), 6-methyltetrahydro-2H-pyran-2,3,4,5-tetraol (Rhamnose, Rh), and tetrahydro-2H-pyran-2,3,4,5-tetraol (cyclic-Arabinose, C-Ar) agents were investigated by using DFT. The B3LYP/6-311G** level computations were used to optimize the compounds' geometries and then to predict the reactivity indexes of the compounds. Also, lipophilicity and water-solubility features were determined to enlighten the physicochemical characteristics of the compounds. Then, the studied agents' pharmacokinetics were evaluated using the BOILED-Egg and radar graphs. Last, the bioavailability and drug-likeness behaviors were predicted. This trial work will be hoped to provide fundamental electronic and physicochemical insight into the relationship between drug-likeness and electronic structure.
dc.identifier.doi10.17776/csj.1403956
dc.identifier.endpage290
dc.identifier.issn2587-2680
dc.identifier.issn2587-246X
dc.identifier.issue2
dc.identifier.startpage282
dc.identifier.trdizinid1246079
dc.identifier.urihttps://doi.org/10.17776/csj.1403956
dc.identifier.urihttps://search.trdizin.gov.tr/tr/yayin/detay/1246079
dc.identifier.urihttps://hdl.handle.net/20.500.12418/23500
dc.identifier.volume45
dc.indekslendigikaynakTR-Dizin
dc.language.isoen
dc.relation.ispartofCumhuriyet Science Journal
dc.relation.publicationcategoryMakale - Ulusal Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.subjectPhytochemicals
dc.subjectDrug-likeness
dc.subjectArabinose
dc.subjectDFT study
dc.subjectLipophilicity& water solubility
dc.titleTheoretical Investigations on Phytochemicals: Physical Chemistry, FMO, MEP, Lipophilicity, Water Solubility, Drug-likeness, and Bioavailability
dc.typeArticle

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