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

Abstract

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.

COVID‐19 Metabolomic‐Guided Amino Acid Therapy Protects from Inflammation and Disease Sequelae

“…A clinical study containing 60 COVID-19 patients indicates that oral supplementation of l-glutamine at the early stage shorten the hospital stay and reduced the need for ICU, [26] which is consistent with our observations that l-glutamine administration prolonged the survival of coronavirus-infected mice. In addition, it has been investigated that l-citrulline could bind to the active sites of SARS-COV-2 protease, [81] which reveals the possible mechanism used by l-citrulline to defend against SARS-CoV-2. More importantly, we found that combined supplementation of l-citrulline and l-glutamine could improve disease outcomes than the alone administration of l-citrulline or l-glutamine.…”