In-silico Docking and Toxicity Analysis of N-acetyl D- glucosamine with Antimicrobial Proteins- A Novel Targeting against Antimicrobial Resistance

Abstract

Nutraceuticals are popular health-promoting agents for various disease ailments such as food supplements, health promoters, etc. The rising antimicrobial resistance concerns are a serious challenge to researchers and need of the hour to be addressed by developing novel antimicrobial agents. One prospective nutraceutical that has been chosen as a candidate for development as an antibacterial agent is N-acetyl-D-glucosamine. GlcNAc is a monomer of chitin, a substance found in the cell walls of several fungi, mollusks, and cephalopod beaks. The present study aimed to evaluate NAG’s antimicrobial potential by in-silico docking using Molegro virtual docker MVD 2013.6.0 as a novel approach. N-acetyl-D-glucosamine was tested against various targets like penicillin-binding protein (PDB3UDI) ligase (PDB2zdq), isomerase/isomerase inhibitor (PDB3TTZ), transferase (PDB2VEG), thymidylate kinase (PDB5UIV), dihydrofolate reductase (PDB3SRW), rifampicin-resistant, RNA polymerase (PDB6VVT) in diff erent confi rmations. Based on the docking scores obtained NAG was found to have potent activity against Acinetobacter baumannii, Thermus thermophilus, Staphylococcus aureus, Streptococcus pneumoniae, Salmonella typhi, Mycobacterium smegmatis, Candida albicans proving the therapeutic approach that can develop the NAG as antimicrobial agent. The toxicity analysis was performed using TEST software using diff erent methods proving there no report of endotoxicity of GlcNAc molecule that tend to be promising for developing the GlcNAc as lead for antimicrobial resistance. The future lies in evaluating the in-vivo antimicrobial potential studies of NAG.