In silico studies of natural compounds of Lannea coromandelica as Wound healing and Anti-inflammatory agents

Abstract

The ancient heritage of plant-based medicines for therapeutic causes is quite rich in India. An important therapeutic plant with significant biological and phytochemical potential is L. coromandelica (Anacardiaceae family). It is a common plant in deciduous forests and plains. The leaves of L. coromandelica have traditionally been used to cure wounds and inflammation. It was widely utilized by tribes throughout India to treat a variety of ailments. The purpose of this work is to identify the bioactive compounds in L. coromandelica leaf powder by LCMS as lead molecules for anti-inflammatory and wound-related targets. This was evaluated using in silico studies. The compounds discovered by LCMS were tested for drug-likeness and physicochemical properties. All of the compounds were docked against the proteins receptors responsible for wound and inflammation such as Glycogen synthase kinase-3β (1Q5K), Elastase (1HNE), Interleukin-6 (1ALU) and TNF-alpha (2AZ5). ADMET studies were performed on the best-docked compounds which provide information on pharmacokinetics, drug similarity, physicochemical qualities and toxicity. The physicochemical and druglikeness properties indicated majority of the compounds to be drug like. The binding affinity of the ten bioactive compounds ranged between -2.5 and -6.5 kcal/mol against the target proteins respectively. The ADMET profile exhibited that all the compounds fall within the range. Thus the current in silico study reports that the wound healing and anti-inflammatory proteins have better binding affinity with the compounds of L. coromandelica leaves which could be further investigated for novel drug development.