Potential drugs against multidrug resistant bacteria from ocimum tenuiflorum: An in silico analysis

Abstract

Antimicrobial resistance is a global concern threatening the whole world. Antimicrobial resistance pathogens cause more than two million illnesses and nearly 23000 deaths per year in the United States. аntimicrobial resistance is linked to roughly 25,000 fatalities per year in Europe. The economic effects of аntimicrobial resistance are significant, with an estimated $20 billion in extra medical spending in the United States each year. This leads to necessity for development of novel antimicrobial agents from various sources. Ocimum tenuiflorum is a popular plant with several biological properties. The present study focuses on investigating the antibacterial potential of the compounds present in Ocimum tenuiflorum by in silico techniques. Initially, compounds were screened for druglikeness analysis based on Lipinski rule of five (RO5). Molecular docking was performed against bacterial DNA gyrase and ligand interactions on the binding sites of the target protein was examined. PASS prediction for antibacterial activity was determined. From the analysis of 22 compounds, we identified four compounds showing higher binding energies, binding site interaction, druglikeness and PASS property. Thus, the compounds Apigenin, Gardenin B, Isothymusin and Cirsilineol can be used for treatment of multidrug resistance bacterial infections.