Binding ability of arginine, citrulline, N-acetyl citrulline and thiocitrulline with SARS COV-2 main protease using molecular docking studies

In this article, the binding abilities of arginine, citrulline, N-acetyl citrulline and thiocitrulline on the active sites of SARS-COV-2 protease have been investigated using in-silico studies. All the above ligands bind selectively and preferentially to Cys-145 active site and also to other amino acids surrounding to it in the main protease. Of which arginine forms less number of weaker bonds compared to the other ligands, it by itself is a precursor for the formation of citrulline analogues with in the cell. Major advantage of using the above ligands is that in addition to its preferential binding, they have the ability to increase the immunity by assisting NO generation. Our results show that N-acetyl citrulline, citrulline, thiocitrulline and arginine may be used as a supplement during the treatment of SARS-COV-2.