| dc.description.abstract | The COVID-19 pandemic caused by the novel coronavirus SARS-CoV-2 has rattled global public health,
with researchers struggling to find specific therapeutic solutions. In this context, the present study
employed an in silico approach to assess the inhibitory potential of the phytochemicals obtained from
GC-MS analysis of twelve Clerodendrum species against the imperative spike protein, main protease
enzyme Mpro and RNA-dependent RNA polymerase (RdRp) of SARS-CoV-2. An extensive molecular
docking investigation of the phytocompounds at the active binding pockets of the viral proteins
revealed promising inhibitory potential of the phytochemicals taraxerol, friedelin and stigmasterol.
Decent physicochemical attributes of the compounds in accordance with Lipinski’s rule of five and
Veber’s rule further established them as potential therapeutic candidates against SARS-CoV-2.
Molecular mechanics-generalized Born surface area (MM-GBSA) binding free energy estimation
revealed that taraxerol was the most promising candidate displaying the highest binding efficacy with
all the concerned SARS-CoV-2 proteins included in the present analysis. Our observations were sup-
ported by robust molecular dynamics simulations of the complexes of the viral proteins with taraxerol
for a timescale of 40 nanoseconds. It was striking to note that taraxerol exhibited better binding
energy scores with the concerned viral proteins than the drugs that are specifically targeted against
them. The present results promise to provide new avenues to further evaluate the potential of the
phytocompound taraxerol in vitro and in vivo towards its successful deployment as a SARS-CoV-2
inhibitor and combat the catastrophic COVID-19. | en_US |
