A Theoretical Study: DNA Binding and ADMET Profile of Some Hydroxycinnamic Acids

Year 2023, Volume: 1 Issue: 2, 74 - 84, 21.12.2023

Bilge Bıçak , Serda Kecel Gündüz

https://doi.org/10.26650/PAR.2023.00009

Abstract

Phytochemicals are important compounds produced by plants that have various beneficial effects on human health. These compounds are found in plant structures and are known to exhibit properties such as anticancer, antioxidant, and antiviral effects, making them valuable for medical studies as potential active ingredients for drugs. Phenolic compounds are compounds that have a protective effect in various disease classes such as cardiovascular diseases, cancer, and neurodegenerative diseases. Hydroxycinnamic acids are also phenolic compounds, and prominent groups of compounds include p-coumaric acid, caffeic acid, sinapic acid and ferulic acid. These compounds are known to have various therapeutic effects, from antioxidant to anticancer effects. DNA, one of the receptors used as a target in anticancer studies, is targeted by small molecules with therapeutic effect. Theoretically, an estimate of such interactions can be made at the atomic level with the molecular docking method. In addition, pharmacokinetic properties can be determined by making estimations of absorption, distribution, metabolism, excretion, and toxicity of drug candidate molecules with ADMET studies. In this study, optimized structures, chemical stability, interactions with DNA and ADMET profiles of hydroxycinnamic acids (caffeic acid, ferulic acid, p-coumaric acid, and sinapic acid) were elucidated.

Keywords

Molecular Docking, ADMET, Hydroxycinnamic acids, DNA Binding

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