Abstract

ESTABLISHED PHYTOLIGANDS FROM TRIDAX PROCUMBENS LINN. AGAINST BACTERIAL DNA-GYRASE B RECEPTOR: MOLECULAR DOCKING APPROACH

Prithwish Barik and Partha Talukdar*

Abstract

The medicinal plant, Tridax procumbens Linn. is a common weed and in the different parts of this plant are containing phytochemicals that inhibit the growth of bacteria and known natural antibacterial agents. The objective of the present study was to detect receptor-ligand binding energy and interaction through molecular docking for phytocompounds established in T. procumbens against bacterial DNA gyrase B protein (PDB ID: 3G7B). Molecular docking was performed by using PyRx (Version 0.8) for the structure-based virtual screening and visualized the interaction in the MGL tool (Version 1.5.6). Among 16 phytochemicals and 1 antibiotic (Ciprofloxacin), highest binding energy value was obtained in Epigallocatechin-3-gallate (-7.8 Kcal/mol) in comparison with Ciprofloxacin (-6.4 Kcal/mol). The binding interaction of target protein with this phytocompound found binding at opposite to the active site may be treated as non-competitive inhibitor. In conclusion, phytocompound Epigallocatechin-3- gallate can be alternative of synthetic antibacterial drug as per binding energy value and interaction. It is suggesting further pharmacological and toxicological assay with this phytocompound after isolation from medicinal plant (T. procumbens).

Keywords: Tridax procumbens; Phytoligands; Bacterial DNA gyrase B; Molecular docking; Receptor-ligand binding; Computational prediction.