ABSTRACT
Background and Objective: An enzyme that inhibits the receptor could make it more difficult for coronavirus to reach cells. The key protease necessary for coronavirus proteolytic maturation is the recognized coronavirus 3-chymotrypsin-like protease 3CLpro, also known as Mpro. This Mpro is needed for immune control and the cleavage of the polyproteins pp1a and pp1ab, making it a promising target for anti-COVID-19 drugs. As a result, inhibiting the Mpro enzyme inhibits viral maturation. Bioactive constituents obtained from some selected indigenous plants of India, which have been reported to have antiviral potential, were subjected to virtual screening against ACE-2 and Mpro in the current study. Materials and Methods: Cresset's Flare 4.0 was used to establish the 3-D structure of all the compounds. Complete optimizations of these constructed structures were carried out. While performing the minimization, the spin state of the wave function was set to the singlet and standard SCF convergence was used for optimization, all other parameters were left at their default values. The Protein Data Bank (https://www.rcsb.org) was used to download the 3-D structures of Mpro from COVID-19 (PDB ID 6LU7) and ACE-2 receptor from Human (PDB ID 1R4L). Results: The findings show that these phytochemicals can bind to ACE-2 and Mpro more effectively as compared to reference compounds and act as inhibitors. Conclusion: The findings of virtual screening of these bioactive constituents revealed that most of them are more active than the reference compounds. Therefore, they could be used to produce antiviral drugs against Coronavirus in the future.