Virtual Screening, Molecular Docking Study, Characterization, And In-Vitro Antibacterial Evaluation of Piperazine Derivatives

Abstract

Background: Bacterial infections and the dilemma of increasing resistance against the available antibiotics demanded new medicines in this field without the wastage of time and material. Docking has been considered as an In-Silico technology that utilizes computer tools to find and screen most susceptible compounds (ligands) against the target proteins (enzymes) with less time and cost consumption.

Objective: This research plan presentsderivatization as a potential and viable answer to explicate the issues of bacterial resistance by applying In-Silicotools to find new analogues with antibacterial activity.

Methodology: First of all a library of piperazine containing compounds was virtually scrutinized against three antimicrobial enzymes Dihydropteroate synthetase, Isoleucyl transfer RNA synthetase, and DNA gyrasehaving PDB IDs 2VEG, 1JZQ, and 3TTZ, respectively using Molecular Operating Environment (MOE version 2015.01) software. Five compounds were selected from the docking study which were then further obtained and explored for their antibacterial potential by KirbyBauer method.

Results: It was observed that almost all the five compounds were effective in inhibiting the growth of tested bacterial strains. Compound C-1, C-3 and C-4 were proved to be the most active antibacterial agents who could be related to their docking score as well as to the binding of ligand at the binding pocket site.

Conclusion: The outcomes of the present study are encouraging enough to support the use of In-Silico tool and derivatization in the rapid discovery of antibacterial agents to overcome the problem of bacterial resistance.