Anti-collagenase Potentials and ADME/Tox Analysis of Natural Phenolic Compounds from Aqueous Extract of Chrysophyllum albidum Fruit Parts: an in silico Evaluation
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Abstract
Collagen is a popularly known elastic structural protein in the human body system, where it forms an integral part of support networks in the skin, hair, and nails. This study evaluated natural phenolic compounds from Chrysophyllum albidum aqueous fruit extract in silico as potential anti-collagenase inhibitors. The phenolic compounds present in the extract include quercetin, caffeic acid, chlorogenic acid, kaempferol, apigenin, catechin, and gallic acid. Schrodinger Maestro (v12.8) was used to carry out the molecular docking procedure of the phenolic compounds with collagenase. QikProp (Schrodinger Maestro v12.8) and the AdmetSAR 2.0 database were also used to predict the ADME (Absorption, Distribution, Metabolism, and Excretion) and toxicity profiles, respectively. DFT analysis was conducted using Spartan10 software. Molecular docking results revealed that chlorogenic acid has the strongest binding affinity with collagenase (-9.367 kcal/mol) compared with other C. albidum phenolic compounds (caffeic acid: -8.114 kcal/mol; gallic acid: -7.200 kcal/mol; quercetin: -6.551 kcal/mol; kaempferol: -6.182 kcal/mol; apigenin: -5.436 kcal/mol; catechin: -5.347 kcal/mol) and reference compounds such as resveratrol (-5.333 kcal/mol), Vitamin C (-9.296 kcal/mol), Vitamin E (-3.073 kcal/mol), ursolic acid (-2.144 kcal/mol) (except arbutin; -9.518 kcal/mol). Furthermore, chlorogenic acid displayed good moderation for ADME/tox parameters and binding free energy value (MMGBSA) as investigated. DFT analysis confirmed the stability and molecular reactivity of the compounds. This study identifies chlorogenic acid, a natural phenolic compound in C. albidum aqueous fruit part extract, as a potential lead for skin anti-aging remedies, subject to further investigation.
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