In silico Antibacterial Potential of Curcuma longa on DNA Gyrase of Escherichia coli and Staphylococcus aureus

Abstract

Herbal medicines are important forms of medicines used throughout the world. Medicinal plants like neem, turmeric, tulsi, etc., have the disease-curing properties. Nerol, turmerone, perylene and farnesol are active compounds of Curcuma longa. Thus, these compounds were chosen for the study as an inhibitor for DNA gyrase to study antibacterial property. The structures of these molecules were obtained from the PUBCHEM database. The file format conversion was performed using OPENBABEL. The ability of gyrase to relax positive super coils comes into play during DNA replication. The structure of DNA gyrase which is used as a target was retrieved from protein data bank. The target and ligands were docked using the molecular docking software “Hex.” The E values of nerol, farnesol, perylene and Ar-turmerone docked with Escherichia coli DNA gyrase are −175.23, −170.13, −126.91 and 207.35 K Cal mol⁻¹ respectively. The E values of nerol, farnesol, perylene and Ar-turmerone docked with Staphylococcus aureus DNA gyrase are −179.75, −176.23, −133.18 and −170.89 K Cal mol⁻¹ respectively. Ar-turmerone could be a better antimicrobial agent for E. coli infections.