INHIBITION OF MYCOBACTERIAL GLYCOSYLTRANSFERASES WITH PHYTOCOMPOUNDS- AN IN-SILICO APPROACH

Emergence of Mycobacteria that are resistant to common antibiotics necessitate development of novel antibacterial drugs. The complexity of mycobacterial cell envelope plays an important role in its defense against antimicrobial activity of human immune system. The cell wall of Mycobacteria constitutes a set of carbohydrate-containing molecules. Glycosyltransferases, the glycan processing enzymes play a significant role in assembling these moieties. Targeting these enzymes could therefore interfere with the virulence of the pathogen thus leading to non-proliferation or its death. The significant role of these enzymes makes them novel targets for drug action. Natural products are important sources of pharmacologically relevant compounds. The present study has been undertaken to evaluate the inhibition potential of selected phytochemicals against glycosyltransferases of Mycobacterium. Fourteen antimicrobial phytochemicals were selected from the NCBI Pubchem Database. These phytochemicals were further screened using Lipinski’s rule of five. Molecular docking was performed to identify new potential inhibitors against Mycobacterial glycosyltransferases using Discovery studio 4.0 with these compounds. These sets of phytochemicals were further screened for toxicity using ADMET descriptors. The compounds were analyzed based on the binding affinity. Gingerol was identified as the best compound in this study based on its dock score, binding affinity and ADMET analysis