The SARS-CoV-2 is the causative agent of COVID-19 pandemic that is causing a global health emergency. The lack of targeted therapeutics and limited treatment options have triggered the scientific community to develop new vaccines or small molecule therapeutics against various targets of SARS-CoV-2. The main protease (Mpro) is a well characterized and attractive drug target because of its crucial role in processing of the polyproteins which are required for viral replication. In order to provide potential lead molecules against the Mpro for clinical use, we docked a set of 65 bioactive molecules of Tea plant followed by exploration of the vast conformational space of protein-ligand complexes by long term molecular dynamics (MD) simulations (1.50 ms). Top three bioactive molecules (Oolonghomobisflavan-A, Theasinensin-D, and Theaflavin-3-O-gallate) were selected by comparing their docking scores with repurposed drugs (Atazanavir, Darunavir, and Lopinavir) against SARS-CoV-2. Oolonghomobisflavan-A molecule showed a good number of hydrogen bonds with Mpro and higher MM-PBSA binding energy when compared to all three repurposed drug molecules. during the time of simulation. This study showed Oolonghomobisflavan-A as a potential bioactive molecule to act as an inhibitor for the Mpro of SARS-CoV-2.

The c group of Gram-negative gliding bacteria, has a long history of cosmopolitan occurrence. It has great biodiversity despite the absence of sexual reproduction. This wide biodiversity may be reflected in the wide spectrum of its secondary metabolites. These cyanobacterial secondary metabolites are biosynthesized by a variety of routes, notably by non-ribosomal peptide synthetase or polyketide synthetase systems, and show a wide range of biological activities including anticancer, antibacterial, antiviral and protease inhibition activities. This high degree of chemical diversity in cyanobacterial secondary metabolites may thus constitute a prolific source of new entities leading to the development of new pharmaceuticals.

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