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Title: Identification of SARS-CoV-2 Cell Entry Inhibitors by Drug Repurposing Using in silico Structure-Based Virtual Screening Approach
Authors: Choudhary S.
Malik Y.S.
Tomar, Shailly
Published in: Frontiers in Immunology
Abstract: The rapidly spreading, highly contagious and pathogenic SARS-coronavirus 2 (SARS-CoV-2) associated Coronavirus Disease 2019 (COVID-19) has been declared as a pandemic by the World Health Organization (WHO). The novel 2019 SARS-CoV-2 enters the host cell by binding of the viral surface spike glycoprotein (S-protein) to cellular angiotensin converting enzyme 2 (ACE2) receptor. The virus specific molecular interaction with the host cell represents a promising therapeutic target for identifying SARS-CoV-2 antiviral drugs. The repurposing of drugs can provide a rapid and potential cure toward exponentially expanding COVID-19. Thereto, high throughput virtual screening approach was used to investigate FDA approved LOPAC library drugs against both the receptor binding domain of spike protein (S-RBD) and ACE2 host cell receptor. Primary screening identified a few promising molecules for both the targets, which were further analyzed in details by their binding energy, binding modes through molecular docking, dynamics and simulations. Evidently, GR 127935 hydrochloride hydrate, GNF-5, RS504393, TNP, and eptifibatide acetate were found binding to virus binding motifs of ACE2 receptor. Additionally, KT203, BMS195614, KT185, RS504393, and GSK1838705A were identified to bind at the receptor binding site on the viral S-protein. These identified molecules may effectively assist in controlling the rapid spread of SARS-CoV-2 by not only potentially inhibiting the virus at entry step but are also hypothesized to act as anti-inflammatory agents, which could impart relief in lung inflammation. Timely identification and determination of an effective drug to combat and tranquilize the COVID-19 global crisis is the utmost need of hour. Further, prompt in vivo testing to validate the anti-SARS-CoV-2 inhibition efficiency by these molecules could save lives is justified. © Copyright © 2020 Choudhary, Malik and Tomar.
Citation: Frontiers in Immunology(2020), 11(): -
Issue Date: 2020
Publisher: Frontiers Media S.A.
Keywords: ACE2
receptor-binding domain
RNA viruses
ISSN: 16643224
Author Scopus IDs: 57216313924
Author Affiliations: Choudhary, S., Department of Biotechnology, Indian Institute of Technology Roorkee, Roorkee, India
Malik, Y.S., Division of Biological Standardization, Indian Veterinary Research Institute, Bareilly, India
Tomar, S., Department of Biotechnology, Indian Institute of Technology Roorkee, Roorkee, India
Funding Details: SC thanks Council of Scientific & Industrial Research, Government of India for financial support. ST acknowledges and thank Science and Engineering Research Board, Department of Science & Technology, Government of India (Proj. ref no. IPA/2020/000054) for supporting this study. YM acknowledges support of Education Division, ICAR, New Delhi for National Fellowship award. We also thank the Macromolecular Crystallographic Facility (MCU) at Indian Institute of Technology Roorkee (IIT Roorkee) for computer facility. Authors thank Vikram Dalal for his help in critically reading the manuscript that helped us in improving the quality of the manuscript. An earlier version of this paper (ChemRxiv doi: was posted on the pre-print server (60).
Corresponding Author: Tomar, S.; Department of Biotechnology, Indian Institute of Technology RoorkeeIndia; email:
Appears in Collections:Journal Publications [BT]

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