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TAT-peptide conjugated repurposing drug against SARS-CoV-2 main protease (3CLpro): potential therapeutic intervention to combat COVID-19

Azam Ansari, M; Mohammad Sajid Jamal, Q; Rehman, S; Almatroudi, A; Alzohairy, MA; Alomary, MN; Tripathi, T; ... Shaheer Malik, M; + view all (2020) TAT-peptide conjugated repurposing drug against SARS-CoV-2 main protease (3CLpro): potential therapeutic intervention to combat COVID-19. Arabian Journal of Chemistry 10.1016/j.arabjc.2020.09.037. (In press). Green open access

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Abstract

The Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) that originated in Chinese city of Wuhan has caused around 906,092 deaths and 28,040,853 confirmed cases worldwide (WHO, 11 September, 2020). In a life-threatening situation, where there is no specific and licensed anti-COVID-19 vaccine or medicine available; the repurposed drug might act as a silver bullet. Currently, more than 211 vaccines, 80 antibodies, 31 antiviral drugs, 35 cell-based, 6 RNA-based and 131 other drugs are in clinical trials. It is therefore utter need of the hour to develop an effective drug that can be used for the treatment of COVID-19 before a vaccine can be developed. One of the best-characterized and attractive drug targets among coronaviruses is the main protease (3CL^{pro}). Therefore, the current study focuses on the molecular docking analysis of TAT-peptide^{47–57} (GRKKRRQRRRP)-conjugated repurposed drugs (i.e., lopinavir, ritonavir, favipiravir, and hydroxychloroquine) with SARS-CoV-2 main protease (3CL^{pro} to discover potential efficacy of TAT-peptide (TP) - conjugated repurposing drugs against SARS-CoV-2. The molecular docking results validated that TP-conjugated ritonavir, lopinavir, favipiravir, and hydroxychloroquine have superior and significantly enhanced interactions with the target SARS-CoV-2 main protease. In-silico approach employed in this study suggests that the combination of the drug with TP is an excelling alternative to develop a novel drug for the treatment of SARS-CoV-2 infected patients. The development of TP based delivery of repurposing drugs might be an excellent approach to enhance the efficacy of the existing drugs for the treatment of COVID-19. The predictions from the results obtained provide invaluable information that can be utilized for the choice of candidate drugs for in vitro, in vivo and clinical trials. The outcome from this work prove crucial for exploring and developing novel cost-effective and biocompatible TP conjugated anti-SARS-CoV-2 therapeutic agents in immediate future.

Type: Article
Title: TAT-peptide conjugated repurposing drug against SARS-CoV-2 main protease (3CLpro): potential therapeutic intervention to combat COVID-19
Open access status: An open access version is available from UCL Discovery
DOI: 10.1016/j.arabjc.2020.09.037
Publisher version: https://doi.org/10.1016/j.arabjc.2020.09.037
Language: English
Additional information: © 2020 Published by Elsevier B.V. on behalf of King Saud University under a Creative Commons license (https://creativecommons.org/licenses/by-nc-nd/4.0/).
Keywords: SARS-CoV-2, TAT-peptide, 3CL^{pro} main protease, COVID-19, In silico, Molecular docking, repurposing drug
UCL classification: UCL
UCL > Provost and Vice Provost Offices > School of Life and Medical Sciences
UCL > Provost and Vice Provost Offices > School of Life and Medical Sciences > Faculty of Life Sciences
UCL > Provost and Vice Provost Offices > School of Life and Medical Sciences > Faculty of Life Sciences > Div of Biosciences
UCL > Provost and Vice Provost Offices > School of Life and Medical Sciences > Faculty of Life Sciences > Div of Biosciences > Neuro, Physiology and Pharmacology
URI: https://discovery.ucl.ac.uk/id/eprint/10111366
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