Affiliation:
1. Department of Biochemistry and Biotechnology, Cell and Molecular
Therapeutics Laboratory Oriental Institute of Science and Technology, Midnapore,
India
2. Founder and Secretary, Agricure Biotech Research Society, Epidemiology
and Human Health Division, Midnapore, India
Abstract
Abstract
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.
Funder
Department of Science and Technology
Subject
Drug Discovery,General Medicine