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submitted on 21.06.2020 and posted on 24.06.2020by Ravi Patel, Akash Vanzara, Nimisha Patel, Ajit Vasava, Sachin Patil, Kishore Rajput
of severe acute respiratory syndrome corona virus 2 (SARS-CoV-2) infection has
given rise to COVID-19 pandemic, that is wreaking havoc worldwide. Therefore,
there is an urgent need to find out novel drugs to combat SARS-CoV-2 infection.
In this backdrop, the present study was aimed to assess potent bioactive
compounds from different fungi as
potential inhibitors of SARS-CoV-2 main protease (Mpro) using an in-silico
analysis. Nearly 118 bioactive compounds were extracted from Dictyophora
indusiata, Geassstrum triplex and Cyathus stercoreus and
identified using HR LC/MS analysis. Of which, only bergenin (D. indusiata), quercitrin (G. triplex) and
dihydroartemisinin (C. stercoreus) were selected based on their
medicinal uses, binding score and active site covered. The 6LU7, a protein crystallographic structure of SARS-CoV-2 Mpro,
was docked with bergenin, quercitrin and dihydroartemisinin using Autodock 4.2
and the binding energies obtained were -7.86, -10.29 and -7.20 kcal/mol,
respectively. Bergenin, quercitrin and dihydroartemisinin formed hydrogen bond,
electrostatic interactions and hydrophobic interactions with foremost active
site amino acids THR190, GLU166, GLN189, GLY143, HIS163, HIS164, CYS145 and
PHE140. Present investigation suggests that these three drugs may be used as
alternative inhibitors against SARS-CoV-2 Mpro. However, further research is necessary to
assess in vitro potential of these drugs. To the
best of our knowledge, present investigation reported these three bioactive
compounds of fungal origin for the first time.