Naturally Occurring Green Tea Polyphenols as Anti-Mycobacterial Agents

Tuberculosis (TB) is a global health burden especially in tropical countries. Extensive increments in MDR (Multidrug resistance (MDR): Resistance to at least both isoniazid and rifampicin.) and XDR (Extensive drug resistance (XDR): Resistance to any fluoroquinolone, and at least one of three second-line injectable drugs (capreomycin, kanamycin, and amikacin), in addition to multidrug resistance) tuberculosis highlights the ineffectiveness of established anti-TB agents. There is an urgent necessity to identify potent anti-TB agents with unique mechanisms. Green tea and Black tea polyphenols have great potential to inhibit viruses including SARS-COV-2, bacterial strains, etc. In this context, we have screened and identified 65 Green tea bioactive compounds against four mycobacterial pantothenate synthetase and enoyl acyl carrier enzymes. Our molecular docking results revealed that Theaflavin-3-gallate had a higher binding affinity against 2X22 and 3IVX targets with docking scores of −134.13 and −135.592 Kcal/mol, respectively. Furthermore, our molecular dynamics simulations for 10 ns resulted better stabilities of these complexes. We also evaluated in silico drug-likeness and toxicity profiles for the studied polyphenols. Our in silico toxicity analysis suggested that these polyphenols would exhibit lesser toxicity such as eye corrosion, skin irritations, etc. Thus, our present study would provide better insights on studying naturally occurring polyphenols as potential anti-TB agents.