Increasing rates of multi-drug resistant (MDR) and extremely-drug resistant (XDR) cases of tuberculosis (TB) strains are alarming, which eventually hampered an effective control of the pathogenic disease. Epigallocatechin gallate (EGCG) is a major polyphenolic constituent of green tea, earlier demonstrated in-vitro potency against TB strains. However, efforts to elucidate the exact mechanism of interactions are still ongoing. Aiming to elucidate the probable mechanism of its anti-TB action as Decaprenylphosphoryl-beta-D-ribose 2'-epimerase (DPRE) inhibition, we investigated molecular modeling analysis. Our Molecular docking analysis for a set of 40 Tea bioactive compounds was realized that EGCG has the highest binding affinity (docking score: -156 Kcal/mol) against DPRE from Mycobacterium tuberculosis. Further, molecular dynamics analysis for 100 ns resulted in extreme stability of the ligand-protein complex. We further accessed in-silico pharmacokinetics and toxicities for several green tea polyphenols. Our results provide critical insights into the mechanism of action of EGCG and other green tea polyphenols as a potential therapeutic agent (DPRE) against TB.
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Unveiling Naturally occurring Green Tea polyphenol Epigallocatechin-3-gallate (EGCG) Targeting mycobacterium DPRE for anti-Tb Drug Discovery
Published: 15 December 2021 by MDPI in 2nd International Electronic Conference on Applied Sciences session Foods Science and Technology
Keywords: Green Tea; Polyphenols; Computer aided Drug Designing; tuberculosis; anti-TB; DPRE