Biological and Medicinal Chemistry

Systematic investigation of selected bio-molecules, potentially effective in inhibiting SARS-CoV-2/COVID-19 via in-silico analysis



There have been millions of cases of Corona virus (SARS-CoV-2) with high infectious properties around the globe during the year 2019. The situation has fostered urgency among scientists to develop a novel treatment. As the mortality rate was higher due to the high spreading properties, few medications were prescribed by health experts viz. Remdesivir, dexamethasone, azithromycin and hydroxychloroquine. Although now a drug has been approved and a vaccines have been administered to alleviate the symptoms and counter the situation; another avenue that can help is an alternative Ayurvedic treatment that is safe and has no adverse effects. Hence, this study is conducted on chosen promising plants that are blessed with potent chemical constituents. The literature survey reveals that these chmical constituents helps to strengthen the body’s immune system, reduce inflammation, provide antioxidants, and improve body’s resistance. Therefore, in the present study, In-silico analysis of selected markers against 6LU7, the protein crystallographic structure of SARS-CoV-2 Mpro was performed. The obtained mean binding energy of all compounds viz. Nobiletin, Tangeretin, sideroxylonal C, Coriandron, Epicatechin, epigallactocatechin gallate, luteolin, Ombuin, Tamarixetin, 6-deacetylnimbin, nimbolide, Tricin were noted as -5.66, -6.00, -6.46, -6.40, -6.91, -6.51, -6.34, -6.46, -6.99, -6.82, -6.51, -7.85, -6.35 kcal/mol respectively. In addition, 9 of the bioactive markers, such as Nobiletin, Tangeretin, Epicatechin, epigallocatechin gallate (EGCG), Ombuin, Tamarixetin, and nimbolide, show similar binding active sites with synthetic compound Remdesivir. viz. PHE140, CYS145, GLU166, GLN189. The investigation also focuses on ADMET modeling, binding energy scores, and binding affinity. However, prerequisite of vaccination is an important key to break the spreading of infection.


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