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

Piyush Bhanu; Nisha Hemandhar Kumar; Shamini Hemandhar Kumar; Maitrali Relekar; Daniel Alex Anand; Jitendra Kumar

doi:10.6026/97320630016532

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

Bioinformation. 2020 Jul 31;16(7):532-538. doi: 10.6026/97320630016532. eCollection 2020.

Authors

Piyush Bhanu^{1

2}, Nisha Hemandhar Kumar¹, Shamini Hemandhar Kumar³, Maitrali Relekar¹, Daniel Alex Anand⁴, Jitendra Kumar²

Affiliations

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

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: ACE-2; SARS CoV-2 spike glycoprotein; Thrombin; molecular interaction.