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Computational Analy...
Computational Analysis Reveals Monomethylated Triazolopyrimidine as a Novel Inhibitor of SARS-CoV-2 RNA-Dependent RNA Polymerase (RdRp)
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- Karthic, Anandakrishnan (author)
- Amity University Mumbai,University of Hyderabad
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- Kesarwani, Veerbhan (author)
- University of Hyderabad
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- Singh, Rahul Kunwar (author)
- Hemvati Nandan Bahuguna Garhwal University
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- Yadav, Pavan Kumar (author)
- Banaras Hindu University
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- Chaturvedi, Navaneet (author)
- University of Leicester
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- Chauhan, Pallavi (author)
- Lund University,Lunds universitet,Evolutionär ekologi,Biologiska institutionen,Naturvetenskapliga fakulteten,MEMEG,Molekylär cellbiologi,Evolutionary ecology,Department of Biology,Faculty of Science,Molecular Cell Biology
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- Yadav, Brijesh Singh (author)
- Nord University
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- Kushwaha, Sandeep Kumar (author)
- University of Hyderabad
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(creator_code:org_t)
- 2022-01-26
- 2022
- English.
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In: Molecules. - : MDPI AG. - 1420-3049. ; 27:3
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Abstract
Subject headings
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- The human population is still facing appalling conditions due to several outbreaks of Severe Acute Respiratory Syndrome Coronavirus-2 (SARS-CoV-2) virus. The absence of specific drugs, appropriate vaccines for mutants, and knowledge of potential therapeutic agents makes this situation more difficult. Several 1, 2, 4-triazolo [1, 5-a] pyrimidine (TP)-derivative compounds were comprehensively studied for antiviral activities against RNA polymerase of HIV, HCV, and influenza viruses, and showed immense pharmacological interest. Therefore, TP-derivative compounds can be repurposed against the RNA-dependent RNA polymerase (RdRp) protein of SARS-CoV-2. In this study, a meta-analysis was performed to ensure the genomic variability and stability of the SARS-CoV-2 RdRp protein. The molecular docking of natural and synthetic TP compounds to RdRp and molecular dynamic (MD) simulations were performed to analyse the dynamic behaviour of TP compounds at the active site of the RdRp protein. TP compounds were also docked against other non-structural proteins (NSP1, NSP2, NSP3, NSP5, NSP8, NSP13, and NSP15) of SARS-CoV-2. Furthermore, the inhibition potential of TP compounds was compared with Remdesivir and Favipi-ravir drugs as a positive control. Additionally, TP compounds were analysed for inhibitory activity against SARS-CoV RdRp protein. This study demonstrates that TP analogues (monomethylated triazolopyrimidine and essramycin) represent potential lead molecules for designing an effective inhibitor to control viral replication. Furthermore, in vitro and in vivo studies will strengthen the use of these inhibitors as suitable drug candidates against SARS-CoV-2.
Subject headings
- NATURVETENSKAP -- Biologi -- Biokemi och molekylärbiologi (hsv//swe)
- NATURAL SCIENCES -- Biological Sciences -- Biochemistry and Molecular Biology (hsv//eng)
Keyword
- Essramycin
- Favipiravir
- Non-structural proteins (NSP)
- Remdesivir
- RNA-dependent RNA polymerase (RdRp)
- SARS-CoV-2
- Triazolopyrimidine
Publication and Content Type
- art (subject category)
- ref (subject category)
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