<i>Background:</i> The novel coronavirus (COVID-19) has quickly spread
throughout the globe, affecting millions of people. The World Health Organization
(WHO) has recently declared this infectious disease as a pandemic. At present, several
clinical trials are going on to identify possible drugs for treating this
infection. SARS-CoV-2 M<sup>pro</sup> is one of the most critical drug targets
for the blockage of viral replication.
<i>Method:</i> The blind molecular docking
analyses of natural anthraquinones with SARS-CoV-2 M<sup>pro</sup> were carried
out in an online server, SWISSDOCK, which is based on EADock DSS docking
software.
<i>Results: </i>Blind molecular docking studies
indicated that several<i> </i>natural antiviral anthraquinones
could prove to be effective inhibitors for SARS-CoV-2 M<sup>pro</sup> of
COVID-19 as they bind near the active site having the catalytic dyad, HIS41 and
CYS145 through non-covalent forces. The anthraquinones showed less inhibitory
potential as compared to the FDA approved drug, remdesivir.<i></i>
<p><b><i>Conclusion:</i></b><i> </i>Among the natural anthraquinones<i>, </i>alterporriol Q could be the most potential inhibitor of SARS-CoV-2 M<sup>pro</sup>
among the natural anthraquinones studied here, as its ∆<i>G</i> value differed from that of remdesivir only by 0.51 kcal/ mol. The
uses of these alternate compounds might be favorable for the treatment of the
COVID-19.</p>
Cryo-Ground Mango Kernel Powder: Characterization, LC-MS/MS Profiling, Purification of Antioxidant-Rich Gallic Acid, and Molecular Docking Study of Its Major Polyphenols as Potential Inhibitors against SARS-CoV-2 Mpro
