Unravelling the Mode of Action of Wound Healing Efficiency with the compounds Screened from Hygrophila auriculata by Molecular docking Studies

Abstract

Hygrophila auriculata is one of the traditional herbal plants utilized by many rural folks to heal wounds. According to the traditional knowledge, the roots of the plant would be highly effective for wound healing. the plant-based secondary metabolites remain an essential aspect in developing novel drug candidates. the early screening of bioactive compounds for a therapeutic property would be strongly evidenced to carry out the in vitro and in vivo studies. the current study focuses on screening bioactive compounds involved in wound healing using in silico molecular docking studies. the LcMS analysis of H. auriculata yielded about 15 compounds in positive and negative modes with the greatest medicinal properties. the drug-likeness, physicochemical properties, and bioactivity scores were evaluated for 15 compounds using SWISS AdME online tool. the compounds that indicate drug like properties and adhere to the permissible parameters are epiafzelechin, betulin, caffeic acid 3-glucoside, quercetin, palmitic acid, linoleic acid, chlorogenic acid, myristic acid, and 5, P coumaroyl quinic acid implying to be a cell-permeable and orally active drug. the bioactivity scores indicated that the compounds to be highly active. the binding affinities were checked with the wound pathogenic proteins such as Elastase, Glycogen synthase kinase-3β, gelatinase, and collagenase. the compounds that fall within the drug-likeness limit were further evaluated for AdMEt properties and predicted that majority compounds are nontoxic and easily absorbed. the docking score ranged from -1.56 kcal/mol to -9.65 kcal/mol which exhibited the strongest binding affinity. the effective binding of compounds like epiafzelechin, betulin, kaempferol-7-o-Glucoside, linoleic acid, chlorogenic acid, and quercetin with these proteins provides evidence for further research to elucidate the underlying mechanism that promotes wound healing of Hygrophila auriculata root.