GC- MS ANALYSIS AND IN-SILICO DOCKING ANALYSIS OF METHANOLIC EXTRACT OF FICUS RACEMOSA BARKAbstract
Indian medicinal plants are considered as a vast source of several pharmacologically active principles and compounds, which are commonly used in home remedies against multiple ailments. Plant secondary metabolites such as alkaloids, tannins, steroids, terpenoids, coumarins and phenolic compounds and their semi-synthetic derivatives continue to play an important role in anticancer drug therapy. Molecular docking is a computational technique that aims to predict how a particular small molecule will stably bind to a target protein. It is an important component of many drug discovery projects when the structure of the protein is available. Although it is primarily used as a virtual screening tool, and subsequently for lead optimization purposes, there are also applications in target identification. To characterize the phytochemical constituents and anti-tumorigenic efficacy of methanolic extract of Ficus racemosa bark against cancer target proteins using in-silico Glide docking and QikProp panel. The results showed that the presence of phytochemical constituent’s namely, flavonoids, steroids, saponins, glycoside, tannins, phenolics, fixed oils and fats and the total 24 phytochemical constituents present in MEFrB identified by GC-MS out of 24 compounds only 2, 4, 5, 10, 18 and 24 compounds were found to be successful in SP docking and these compounds were selected for XP docking. In XP and induced fit docking showed high score for only two compounds. ADME properties of these two compounds in QikProp program showed drug able property, solubility and permeability and also obeyed Lipinski’s rule.
A. Poongothai * and S. Annapoorani
Department of Biochemistry, Sacred Heart College (Autonomous), Tirupattur, Tamil Nadu, India.
22 February 2019
18 June 2019
24 June 2019
01 November 2019