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Manuscript_SARS_CoV2_IITISM_UT.pdf (3.52 MB)

In Silico Investigation of Spice Molecules as Potent Inhibitor of SARS-CoV-2

preprint
submitted on 18.05.2020, 19:48 and posted on 20.05.2020, 05:20 by Janmejaya Rout, Bikash Chandra Swain, Umakanta Tripathy

The severe acute respiratory syndrome Coronavirus 2 (SARS-CoV-2) is a novel infectious disease that is in rapid growth. Several trials are going on worldwide to find a solution for this pandemic. The viral replication can be blocked by inhibiting the SARS-CoV-2 spike protein (SARS-CoV-2 Spro), and the SARS-CoV-2 main protease (SARS-CoV-2 Mpro). The binding of potential small molecules to these proteins can possibly inhibit the replication and transcription of the virus. The spice molecules that are used in our food have the properties of antiviral, antifungal, and antimicrobial nature. As spice molecules are consumed in the diet, hence its antiviral properties against SARS-CoV-2 will benefit in a significant manner. Therefore, in this work, the blind molecular docking of 30 selected spice molecules (through ADME property screening) was performed for the identification of potential inhibitors for the Spro and Mpro of SARS-CoV-2. We found that all the molecules bind actively with the SARS-CoV-2 Spro and Mpro. However, the molecule, Piperine, is found to have the highest binding affinity among the 30 screened molecules. We anticipate immediate wet-lab experiments and clinical trials in support of this computational study might be helpful in inhibiting the SARS-CoV-2 virus.

History

Email Address of Submitting Author

utripathy@iitism.ac.in

Institution

Indian Institute of Technology (Indian School of Mines) Dhanbad

Country

India

ORCID For Submitting Author

0000-0001-7417-8731

Declaration of Conflict of Interest

No conflict of interest

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