Tinospora cordifolia (Giloy) may curb COVID-19 contagion: Tinocordiside
disrupts the electrostatic interactions between ACE2 and RBD
Abstract
SARS-CoV-2 has been shown to bind the host cell ACE2 receptor through
its spike protein receptor binding domain (RBD), required for its entry
into the host cells. We have screened phytocompounds from a medicinal
herb, Tinospora cordifolia, for their capacities to interrupt the viral
RBD and host ACE2 interactions. We employed molecular docking to screen
phytocompounds in T. cordifolia against the ACE2-RBD complex, performed
molecular dynamics (MD) simulation, and estimated the electrostatic
component of binding free energy. ‘Tinocordiside’ docked very well at
the center of the interface of AEC2-RBD complex, and was found to be
well stabilized during MD simulation. Tinocordiside incorporation
significantly decreased electrostatic component of binding free energies
of ACE2-RBD complex (23.5 and 17.10 kcal/mol in the trajectories without
or with the ligand, respectively). It indicates that such an
interruption of electrostatic interactions between the RBD and ACE2
would weaken or block COVID-19 entry and its subsequent infectivity. We
postulate that natural phytochemicals like Tinocordiside could be the
viable options for controlling COVID-19 contagion and its entry into
host cells.