PMID: J Biomol Struct Dyn. 2021 Nov 25:1-10. Epub 2021 Nov 25. PMID: 34821198 Abstract Title: screening and covalent binding of phytochemicals ofagainst SARS-CoV-2 (COVID 19) main protease. Abstract: Coronavirus disease (COVID-19) caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has compelled the scientific community to search for an effective drug that can cure or a vaccine that can prevent the disease. Alternatively, symptomatic treatment and traditional immunity boosters are prescribed. Holy() has been known as an ancient remedy for cure of common cold and respiratory ailment. Several reports have come on virtual screening of phytochemicals including those ofagainst various enzymes of the virus. We undertookanalysis of the ethanol extracted phytochemicals ofas inhibitors of SARS-CoV-2 (2019-nCoV) main protease with an approach to look into the possibility of covalent ligand binding with the catalytic residue Cys145, which makes the report unique. The results suggest that the flavonoids and polyphenolic compounds of, have potential to covalently bind to the catalytic residue Cys145 of main protease and irreversibly inhibit the viral enzyme. Luteolin-7-O-glucuronide is specially considered for its optimum properties, namely, low toxicity (LD5000 mg/kg body weight), high drug-likeness score (0.71), the active site binding free energy (ΔG) -19.19 kcal/mol by GBSA method and covalent binding energy -24.23 kcal/mol. Further experimental validations are required to establish the theoretical findings.Communicated by Ramaswamy H. Sarma.
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