Skip to main page content
U.S. flag

An official website of the United States government

Dot gov

The .gov means it’s official.
Federal government websites often end in .gov or .mil. Before sharing sensitive information, make sure you’re on a federal government site.

Https

The site is secure.
The https:// ensures that you are connecting to the official website and that any information you provide is encrypted and transmitted securely.

Access keys NCBI Homepage MyNCBI Homepage Main Content Main Navigation
. 2021;10(1):28.
doi: 10.1007/s13721-021-00301-x. Epub 2021 Apr 6.

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

Ramesh Thimmasandra Narayan  1
Affiliations

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

Ramesh Thimmasandra Narayan. Netw Model Anal Health Inform Bioinform. 2021.

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.

Keywords: Citrulline analogues; Immunity; Nitric oxide; SARS-COV-2 main protease.

PubMed Disclaimer

Conflict of interest statement

Conflict of interestAuthor declares no conflict of interest.

Similar articles

See all similar articles

Cited by

References

    1. Abu-Saleh AAA, Awad IE, Yadav A, Poirier RA. Discovery of potent inhibitors for SARS-CoV-2's main protease by ligand-based/structure-based virtual screening, MD simulations, and binding energy calculations. Phys Chem Chem Phys. 2020;21(22):23099–23106. doi: 10.1039/d0cp04326e. - DOI - PubMed
    1. Akaike T, Maeda H. Nitric oxide and virus infection. Immunology. 2000;101:300–308. doi: 10.1046/j.1365-2567.2000.00142.x. - DOI - PMC - PubMed
    1. Amin SA, Ghosh K, Gayen S, Jha T. Chemical-informatics approach to COVID-19 drug discovery: Monte Carlo based QSAR, virtual screening and molecular docking study of some in-house molecules as papainlike protease (PLpro) inhibitors. J Biomol Struct Dyn. 2020 doi: 10.1080/07391102.2020.1780946. - DOI - PMC - PubMed
    1. Basilio P (2020a) A new potential risk of COVID-19: sudden cardiac death, MDLinx. Internal Medicine. https://www.mdlinx.com/internal-medicine/article/6590
    1. Basilio P (2020b) COVID-19: damage found in multiple organ systems. MDLinx. https://www.mdlinx.com/internal-medicine/article/6870