Characterization of Phytochemical Inhibitors of the COVID-19 Primary Protease Using Molecular Modelling Approach

The objective of this research is to find an antiviral medication that would work against the SARS-CoV-2 virus. Using existing effective pharmaceuticals from various virus treatments will be an immediate qualifying strategy. Virtual screening of antiviral databases for possible therapeutic effect were used to identify favourable pharmacological compounds. In anti-CoV medication development, targeting the major protease (pdb id: 6LU7) is becoming more significant. This paper focuses on the In silico evaluation of proposed anti-Alzheimer activity. Including toxicity prediction, molinspiration, AdmetSAR predictions, and targeted docking investigations, the best therapeutic candidates have been offered. Based on Viber and Lipinski rules, 4 derivatives were chosen for bioactivity prediction and drug similarity score. The reference standard drugs for the comparison of molecular descriptors and docking were hydrochloroquine and remdesivir. Remdesivir is a well-known FDA-approved drug that slows viral reproduction by terminating its binding to the viral RNA-dependent RNA polymerase. Our proposed compounds share similarities with Remdesivir, and doxorubicin is another drug with anti- SARS-CoV-2 virus. For pharmacological targets including such enzymes, nuclear receptors, kinase inhibitors, G protein-coupled receptor (GPCR) ligands, and ion channel modulators, the bioactivity score of the compounds was predicted Apart from 4 compound, which has been found to get AdmetSAR toxicity or impact, all proposed compounds showed good blood-brain barrier (BBB) penetration, human intestinal absorption (HIA), and Caco-2 cell permeability in their ADMET predictions. Rutin and quercetin have a strong affinity to inhibit these proteins which cause SARS-CoV-2 virus. Our data provide evidence that therapy is effective and enhances oral bioavailability.