Abstract

IN SILICO ANTIMICROBIAL ACTIVITY OF ACTIVE PHYTOCOMPOUNDS FROM THE LEAF EXTRACT OF VITEX NEGUNDO LINN. AGAINST GLUCOSAMINE 6 PHASPHATE SYNTHASE

M. Deepa, P. Renuka Devi and Md. Afroz Alam

ABSTRACT

Phytocompounds play an important role in the field of drug development. In recent years, a great significant attention has been drawn to phytocompounds due to their fewer side effects or without side effects in therapeutic. The main aim of the study is to identify the phytocompounds with antimicrobial properties from the ethanol leaf extract of Vitex negundo and also to find the inhibitors of Glucosamine 6 phosphate synthase enzyme through molecular docking. GCMS was performed for the ethanol leaf extract of Vitex negundo Linn. Various phytochemical compounds were identified through GCMS. These compounds were in silico screened against Glucosamine 6 phosphate synthase as a target protein for the antimicrobial activity through docking studies by using Schrödinger software. The docking results enhanced the activity of new phytocompounds as promising antimicrobial agents. The binding energy is evaluated through docking studies of the ligand with the target protein. The interactions of the phytocompound with the amino acid residues of the Glucosamine 6 phosphate synthase enzyme showed high affinity with in the active site binding pocket. These Phytochemical compounds have a high docking score and glide energy. Results of our study suggested that these phytochemical compounds can be considered as strong inhibitors for Glucosamine 6 phosphate synthase and possess potential medicinal values with anti-microbial properties.

Keywords: Phytocompounds, anti-microbial, Docking studies, inhibitors.