SARS-CoV-2 protease inhibiting phytocompounds from Datura metel L.: An in silico investigation for potential drugs unaffected by viral mutations against COVID-19

ABSTRACT

Viral mutations can become more common as a result of natural selection, random genetic drift or recent epidemiological trends. Even more difficult is to determine whether a single mutation will affect the fate of an illness or a pandemic. World Health Organization designated the latest strain of SARS-CoV-2, the Omicron, as a "variant of concern" as more countries are reporting cases, and it contains a unique mix of mutations that might help it spread faster. Mutations in the SARS-CoV-2 strains at the high rates lead to the in effectiveness of vaccines and developed drugs. As the mutations occur only on the spike proteins of the viral particles, targeting other vital enzymes, i.e., proteases for drug discovery paves way for potential drug candidate irrespective of the mutations. So, the present study focuses on identifying the phytocompounds from Datura metal L. inhibiting the SARS-CoV-2 proteases. The druglikeness, PASS predictions and ADMET properties of the selected compounds were performed. 31 compounds were identified from the KNApSAck database and subjected to molecular docking studies. From the analysis, 7 compounds. Withametelin I, Withametelin J, Withametelin K, Withametelin L, Withametelin M, Withametelin N and Withametelin O showed significant binding energies and ADMET values. Therefore, these compounds can be further utilized for development of novel drugs for treatment of SARS-CoV-2 infections.