Virtual Screening of Inhibitors Against Spike Glycoprotein of SARS-CoV-2: A Drug Repurposing Approach

Published on Mar 23, 2020
· DOI :10.20944/PREPRINTS202003.0042.V2
Kanishka Senathilake3
Estimated H-index: 3
,
Sameera R. Samarakoon12
Estimated H-index: 12
,
Kamani H. Tennekoon17
Estimated H-index: 17
Sources
Abstract
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Recently a novel coronavirus (2019-nCoV) has emerged from Wuhan, China, causing symptoms in humans similar to those caused by SARS coronavirus (SARS-CoV). Since SARS-CoV outbreak in 2002, extensive structural analyses have revealed key atomic-level interactions between SARS-CoV spike protein receptor-binding domain (RBD) and its host receptor angiotensin-converting enzyme 2 (ACE2), which regulate both the cross-species and human-to-human transmissions of SARS-CoV. Here we analyzed the potential ...
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The outbreak of a novel betacoronavirus (2019-nCoV) represents a pandemic threat that has been declared a public health emergency of international concern. The CoV spike (S) glycoprotein is a key target for vaccines, therapeutic antibodies, and diagnostics. To facilitate medical countermeasure (MCM) development, we determined a 3.5 A-resolution cryo-EM structure of the 2019-nCoV S trimer in the prefusion conformation. The predominant state of the trimer has one of the three receptor-binding doma...
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The SARS-CoV-2 epidemic started in late December 2019 in Wuhan, China, and has since impacted a large portion of China and raised major global concern. Herein, we investigated the extent of molecular divergence between SARS-CoV-2 and other related coronaviruses. Although we found only 4% variability in genomic nucleotides between SARS-CoV-2 and a bat SARS-related coronavirus (SARSr-CoV; RaTG13), the difference at neutral sites was 17%, suggesting the divergence between the two viruses is much la...
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The SARS-CoV-2 has caused more than 2,000 deaths as of 20 February 2020 worldwide but there is no approved effective drug The a SARS-CoV-2 /a spike (S) glycoprotein is a key drug target due to its indispensable function for viral infection and fusion with ACE2 as a receptor To facilitate the drug discovery and development with S protein as drug target, various computational techniques were used in this study to evaluate the binding mechanisms between S protein and its acceptor ACE2 Impressively,...
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This publication is an e-print and is also available on arXiv. e-prints posted on arXiv are not peer-reviewed by arXiv; they should not be relied upon without context to guide clinical practice or health-related behavior and should not be reported in news media as established information without consulting multiple experts in the field.
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