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Title

Comparative molecular docking analysis of the SARS CoV-2 Spike glycoprotein with the human ACE-2 receptors and thrombin

 

Authors

Piyush Bhanu*1,2, Nisha Hemandhar Kumar*1, Shamini Hemandhar Kumar*4, Maitrali Relekar*1, and Daniel Alex Anand*3, Jitendra Kumar*2

 

Affiliation

1Xome Life Sciences, Bangalore Bioinnovation Centre, Helix Biotech Park, Bengaluru, Karnataka 560100; 2Director, Bangalore Bioinnovation Centre (BBC), Helix Biotech Park, Electronics City Phase 1, Bengaluru, Karnataka 560100; 3Department of Bioinformatics and The Centre for Molecular Data Science and Systems Biology, Sathyabama Institute of Science and Technology, Chennai, Tamil Nadu - 600119; 4School of Computing, Newcastle University, Newcastle upon Tyne NE1 7RU, United Kingdom

 

Email

pb.inresearch@gmail.com

 

Article Type

Research Article

 

Date

Received May 21, 2020; Revised June 3, 2020; Accepted June 8, 2020; Published July 31, 2020

 

Abstract

Comparative molecular docking and vixualization analysis of the human thrombin with the SARS CoV-2 Spike glycoprotein and the human ACE-2 receptors is of interest. The data shows that residues spanning positions 30-41 in the ACE-2 have interaction with the spike
glycoprotein (UniProt ID: Q9BYF1). Results also shows that thrombin binds with SER494 in the spike protein, and GLU37 in the ACE2 receptor. SER494 in the viral receptor-binding domain provides support for hotspot-353 reported elsewhere. These preliminary data provide insights for further probe.

 

Keywords

SARS CoV-2 spike glycoprotein, Thrombin, ACE-2, molecular interaction

 

Citation

Bhanu et al. Bioinformation 16(7): 532-538 (2020) 

 

Edited by

P Kangueane

 

ISSN

0973-2063

 

Publisher

Biomedical Informatics

 

License

This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License.