Multiple Ligand Simultaneous Docking Analysis of Epigallocatechin-O-Gallate (Green Tea) and Withaferin A (Ashwagandha) Effects on Skin-Aging Related Enzymes

Phytoconstituents epigallocatechin gallate and withaferin A, found in Camellia sinensis (Kangra green tea) Withania sominifera (Ashwagandha) respectively, were explored for their binding affinity towards various enzymes involved the skin-aging process. Epigallocatechin A analyzed physiochemical properties, drug-likeness human intestinal absorptivity using Data Warrior, Molsoft SwissADME (boiled egg model) respectively. Molecular docking analysis different aging (collagenase, elastase hyaluronidase), antioxidant (superoxide dismutase, glutathione-s-transferase, glutathione peroxidase catalase) mitochondrial (nicotinamide adenine dinucleotide (NAD)+hydrogen (H) dehydrogenase, succinate cytochrome c oxidase adenosine triphosphate synthase) was carried out alone (1), (2), combination (3) a reference molecule. Autodock Vina employed to carry individual molecular as well multiple ligand simultaneous docking. The results terms of energy interacting residues. Interestingly, displayed higher all compared (2) references. Moreover, constituents exhibited better most enzymes. Additionally, dynamics simulations performed estimate stability flexibility best complexes, while collagenase activity colorimetric assay study effects on collagenase. vitro indicated 1.5 times increase inhibition upon ascorbic acid (standard). Overall, indicate that combination, may potentially inhibit skin-aging, enhancing enzymes, warrant further experimental validation.