Theaflavin-3'-O-gallate a Black-tea Constituent Blocked SARS CoV-2 RNA dependant RNA Polymerase Active-site with Better Docking Results than Remdesivir.
2021
Background Replication of SARS-CoV-2 depends on viral RNA-dependent
RNA-polymerase (RdRp). Remdesivir, the broad-spectrum RdRp inhibitor acts as
nucleoside-analogues (NAs). Remdesivir has initially been repurposed as a
promising drug against SARS-CoV-2 infection with some health hazards like liver
damage, allergic reaction, low blood-pressure, and breathing-shortness,
throat-swelling. In comparison, theaflavin-3’-O-gallate (TFMG),
the abundant black tea component has gained importance in controlling viral
infection. TFMG is a non-toxic, non-invasive, antioxidant, anticancer and
antiviral molecule. Results Here, we analyzed the inhibitory effect of
theaflavin-3’-O-gallate on SARS CoV-2 RdRp in comparison with
remdesivir by molecular-docking study. TFMG has been shown more potent in terms
of lower Atomic-Contact-Energy (ACE) and higher occupancy of surface area;
−393.97 Kcal/mol and 771.90 respectively, favoured with lower
desolvation-energy; −9.2 Kcal/mol. TFMG forms
more rigid electrostatic and H-bond than remdesivir. TFMG showed strong affinity
to RNA primer and template and RNA passage-site of RdRp. Conclusions TFMG can block the catalytic residue, NTP entry site, cation
binding site, nsp7-nsp12 junction with binding energy of −6. 72
Kcal/mol with Ki value of 11.79, and interface domain with binding
energy of −7.72 and −6.16 Kcal/mol with Ki value of 2.21
and 30.71 µM. And most importantly, TFMG shows
antioxidant/anti-inflammatory/antiviral effect on human
studies.
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