Identification of Potent Natural Inhibitor Against Papain Like Protease of SARS CoV 2 an in Silico Approach

Ankita Kandalkar; Anushka Dinesh; Sagar Nagare

doi:10.14429/dlsj.8.17831

Ankita Kandalkar D.Y. Patil Deemed to be University, School of Biotechnology and Bioinformatics, CBD Belapur, Navi Mumbai – 400 614, Maharashtra, India https://orcid.org/0000-0001-9257-2089
Anushka Dinesh D.Y. Patil Deemed to be University, School of Biotechnology and Bioinformatics, CBD Belapur, Navi Mumbai – 400 614, Maharashtra, India http://orcid.org/0000-0001-9578-5733
Sagar Nagare D.Y. Patil Deemed to be University, School of Biotechnology and Bioinformatics, CBD Belapur, Navi Mumbai – 400 614, Maharashtra, India http://orcid.org/0000-0001-7911-8690

DOI: https://doi.org/10.14429/dlsj.8.17831

Keywords: SARS-CoV-2, Coronavirus Papain-Like Proteases, Molecular Docking, Sesamolin

Abstract

One of the most complicated tasks the healthcare system has faced in recent years has been the development of a curative treatment to stop the progression of the SARS CoV-2 virus. No consensus has been reached on a medical cure to slow the virus spread. From this point of view, investigating existing drugs such as SARS-CoV-2 inhibitors is an appropriate technique. With critical involvement in viral replication and host-immune suppression, Papain-like protease (PL-pro) is recognized as a key enzyme target for drug development among other SARS-CoV-2 druggable targets. Phytolignans have a wide range of physiological effects, making them an appealing drug for antiviral study. We used an insilico method to target SARS CoV-2 PL-pro with phytolignans in our investigation. The chemical structures of phytolignans were obtained from PubChem, whereas the protease structure 6WX4
was obtained from the Protein Data Bank website. The PyRx software was used for molecular docking.Of all the phytolignans examined, Sesamolin has the greatest binding affinity of -8.4 kcal/mol towards PL-pro.The docking results revealed that phytolignans are potent inhibitors of the SARS-CoV-2 papain-like protease and that they may be verified further in vitro and in vivo. Our findings suggest that Sesamolin might be used as a medication to block the action of SARS CoV-2 PL-pro.