Molecular Docking Studies of N-Acetyl Cysteine, Zinc Acetyl Cysteine and Niclosamide on SARS Cov 2 Protease and Its Comparison with Hydroxychloroquine
<p><b>To</b></p> <p><b>Respected Sir/Madam</b> </p> <p>Chemarxiv</p> <p> </p> <p><b>Respected Sir/Madam</b> </p> <p> </p> <p><b>Sub</b>: submission of preprint of article to Chemarxiv for online publication.</p> <p> </p> <p>I am herewith submitting the preprint of an article entitled “Molecular docking studies of N-acetyl cysteine, zinc acetyl cysteine and niclosamide on SARS Cov 2 protease and its comparison with hydroxychloroquine” for possible publication in “Chemarxiv”.</p> <p> </p> <p>In this article, we have evaluated the binding abilities of N-acetyl cysteine, zinc acetyl cysteine and niclosamide (antiviral drug) with SARS-COV-2 protease. All the four compounds investigated are effective and selectively bind to active sites of main protease. N-acetyl cysteine being a derivative of cysteine interacts with Cys-145, His-163, Gly-143 of COV-2 protease, zinc acetyl cysteine binds to Gly-143, Ser-144, Cys-145, Glu-166 of COV-2 protease and niclosamide bind to Glu-166, Cys-145, His 41 of main protease. The data has been compared with hydroxychloroquine which effectively binds to Cys-145, Glu-166, Arg-188. The binding affinities of N-acetyl cysteine, zinc-acetyl cysteine and niclosamide are -4.24, -4.29 and -7.5 kcal mol<sup>-1</sup> while for hydroxychloroquine it is -6.66 kcal mol<sup>-1</sup>. Niclosamide with its lowest binding energy interacts with His-41 and Cys-145 which may be the first molecule to show such binding interaction. The results indicate that N-acetyl cysteine, zinc-acetyl cysteine and niclosamide can also be explored for the treatment for SARS COV-2 as an alternative for hydroxychloroquine.</p> <p>I hope that the manuscript will full fill the journal’s requirements and will get accepted for publication. </p> <p>Thanking you</p> <p> </p> <p>With regards</p> <p>Roopa Guthappa</p> <p><a href="mailto:[email protected]">[email protected]</a></p>