Potentiality of Moringa oleifera against SARS-CoV-2: identified by a rational computer aided drug design method

Abstract

Coronavirus disease 2019 (COVID-19) has created a global human health crisis and economic setbacks. Lack of specific therapeutics and limited treatment options against COVID-19 has become a new challenge to identify potential hits in order to develop new therapeutics. One of the crucial life cycle enzymes of SARS-CoV-2 is main protease (M^pro), which plays a major role in mediating viral replication, makes it an attractive drug target. Virtual screening and three times repeated 100 ns molecular dynamics simulation of the best hits were performed to identify potential SARS-CoV-2 M^pro inhibitors from the available compounds of an antiviral plant Moringa oleifera. Three flavonoids isorhamnetin (1), kaempferol (2) and apigenin (3) showed good binding affinity, stable protein-ligand complexes throughout the simulation time, high binding energy and similar binding poses in comparison with known SARS-CoV-2 M^pro inhibitor baicalein. Therefore, different parts of M. oleifera may be emerged as a potential preventive and therapeutic against COVID-19.

Graphical Abstract

Communicated by Ramaswamy H. Sarma

Keywords:

• COVID-19
• Moringa oleifera
• antiviral plant
• molecular docking
• MD simulation
• MMPBSA
• ADME

Acknowledgements

The authors are thankful to Mrs. Sarbari Nath, Associate Professor, Department of English, Women’s College, Agartala, Tripura, India for English corrections.

Disclosure statement

No potential conflict of interest was reported by the authors.