Preprint Concept Paper Version 1 This version is not peer-reviewed

Structural Deviation and Identification of Novel Inhibitor of SARS-CoV-2 Spike Protein Through Molecular Docking: An In Silico Study

Version 1 : Received: 14 April 2020 / Approved: 16 April 2020 / Online: 16 April 2020 (15:44:39 CEST)

How to cite: Panja, A.; Sarkar, A. Structural Deviation and Identification of Novel Inhibitor of SARS-CoV-2 Spike Protein Through Molecular Docking: An In Silico Study. Preprints 2020, 2020040282 (doi: 10.20944/preprints202004.0282.v1). Panja, A.; Sarkar, A. Structural Deviation and Identification of Novel Inhibitor of SARS-CoV-2 Spike Protein Through Molecular Docking: An In Silico Study. Preprints 2020, 2020040282 (doi: 10.20944/preprints202004.0282.v1).

Abstract

Purpose: Pandemic Novel Coronavirus (SARS-CoV-2) has emerger centered from wuhan, China. Structurally homologous spike protein of SARS-CoV-2 receptor is taxonomically homologous with SARS-Cov and SARS associated bat coronavirus. Still now scientists are trying to find out proper vaccine and treatments for this disease. Methods: Systematically we modeled and compared the structure of SARS-CoV-2 spike protein along with Bat Cov, Bat SARS Cov and SARS Cov Urbani. S1 and S2 unit of the coronavirus (SARS-CoV-2) are attached with ACE2 and furin, here we docked 5 Ca+ chelating drugs with these two proteins. Results: Structural comparison with all these spike proteins revealed that less significant but not negligible difference exists among them. Inserted stable nucleotide sequences and corresponding surface exposed peptidal region may be considered as epitope. Docking result with Toxicokinetics and half life of Penicillamine can effectly inhibit the attachment site of spike protein of coronavirus (SARS-CoV-2). Conclusions: Docking summery and the pharmacokinetics with toxicokinetics index recommend that Penicillamine can able to inhibit the infection of SARS-CoV-2.

Subject Areas

SARS-CoV-2; Penicillamine; spike protein; docking

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