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

Nihat Karakuş

doi:10.17776/csj.1403956

EN

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

Abstract

Naturally-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.

Keywords

References

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Details

Primary Language

English

Subjects

Physical Organic Chemistry

Journal Section

Research Article

Authors

Nihat Karakuş ^*
0000-0001-6223-7669
Türkiye

Publication Date

June 30, 2024

Submission Date

December 12, 2023

Acceptance Date

March 30, 2024

Published in Issue

Year 2024 Volume: 45 Number: 2

DOI

https://doi.org/10.17776/csj.1403956

IZ

https://izlik.org/JA58WN49XX

Cite

RIS / Bibtex

APA

Karakuş, N. (2024). Theoretical Investigations on Phytochemicals: Physical Chemistry, FMO, MEP, Lipophilicity, Water Solubility, Drug-likeness, and Bioavailability. Cumhuriyet Science Journal, 45(2), 282-290. https://doi.org/10.17776/csj.1403956

AMA

1.Karakuş N. Theoretical Investigations on Phytochemicals: Physical Chemistry, FMO, MEP, Lipophilicity, Water Solubility, Drug-likeness, and Bioavailability. CSJ. 2024;45(2):282-290. doi:10.17776/csj.1403956

Chicago

Karakuş, Nihat. 2024. “Theoretical Investigations on Phytochemicals: Physical Chemistry, FMO, MEP, Lipophilicity, Water Solubility, Drug-Likeness, and Bioavailability”. Cumhuriyet Science Journal 45 (2): 282-90. https://doi.org/10.17776/csj.1403956.

EndNote

Karakuş N (June 1, 2024) Theoretical Investigations on Phytochemicals: Physical Chemistry, FMO, MEP, Lipophilicity, Water Solubility, Drug-likeness, and Bioavailability. Cumhuriyet Science Journal 45 2 282–290.

IEEE

[1]N. Karakuş, “Theoretical Investigations on Phytochemicals: Physical Chemistry, FMO, MEP, Lipophilicity, Water Solubility, Drug-likeness, and Bioavailability”, CSJ, vol. 45, no. 2, pp. 282–290, June 2024, doi: 10.17776/csj.1403956.

ISNAD

Karakuş, Nihat. “Theoretical Investigations on Phytochemicals: Physical Chemistry, FMO, MEP, Lipophilicity, Water Solubility, Drug-Likeness, and Bioavailability”. Cumhuriyet Science Journal 45/2 (June 1, 2024): 282-290. https://doi.org/10.17776/csj.1403956.

JAMA

1.Karakuş N. Theoretical Investigations on Phytochemicals: Physical Chemistry, FMO, MEP, Lipophilicity, Water Solubility, Drug-likeness, and Bioavailability. CSJ. 2024;45:282–290.

MLA

Karakuş, Nihat. “Theoretical Investigations on Phytochemicals: Physical Chemistry, FMO, MEP, Lipophilicity, Water Solubility, Drug-Likeness, and Bioavailability”. Cumhuriyet Science Journal, vol. 45, no. 2, June 2024, pp. 282-90, doi:10.17776/csj.1403956.

Vancouver

1.Nihat Karakuş. Theoretical Investigations on Phytochemicals: Physical Chemistry, FMO, MEP, Lipophilicity, Water Solubility, Drug-likeness, and Bioavailability. CSJ. 2024 Jun. 1;45(2):282-90. doi:10.17776/csj.1403956

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