Computational study on the reactivity and docking of alliin and astragalin as potential inhibitors of the main protease of SARS-CoV-2.
Abstract
In the present work we performed a reactivity study for astragalin and alliin at the PM7 semiempirical level of theory in the aqueous phase. The aim of analyzing these molecules present in medicinal plants is due to their antiviral and anti-inflammatory activity and their potential to inhibit the replication of some viruses. The molecular docking study allowed us to evaluate the binding affinity for the 6lu7/alliin and 6lu7/astragalin configuration. The binding affinities of the complexes were evaluated and the ΔG values obtained for alliin and astragalin are -6.77 kcal mol-1 and -8.52 kcal mol-1, respectively. Alliin showed Van der Waals-type interactions with Mpro protease with residues CYS145 and HSD164 exhibiting the catalytic activity of Mpro. On the other hand, astragalin interacts with the protease by hydrogen bridging and π-alkyl type interactions with residue CYS145 and with HSD164 by carbon bond interation. These results suggest that the metabolites alliin and astragalin interact with the catalytic pocket of the protease and could therefore, they act as inhibitors of SARS-Cov-2 virus replication.
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