Computational Analysis Reveals Monomethylated Triazolopyrimidine as a Novel Inhibitor of SARS-CoV-2 RNA-Dependent RNA Polymerase (RdRp)

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Karthic, AnandakrishnanUniversity of Hyderabad,Amity University Mumbai (author)

Computational Analysis Reveals Monomethylated Triazolopyrimidine as a Novel Inhibitor of SARS-CoV-2 RNA-Dependent RNA Polymerase (RdRp)

Article/chapterEnglish2022

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2022-01-26
MDPI AG,2022

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LIBRIS-ID:oai:lup.lub.lu.se:9729c799-ba9a-4e27-9f84-650ef8d4c508
https://lup.lub.lu.se/record/9729c799-ba9a-4e27-9f84-650ef8d4c508URI
https://doi.org/10.3390/molecules27030801DOI

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Language:English
Summary in:English

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Subject category:ref swepub-contenttype

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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 and genre

NATURVETENSKAP Biologi Biokemi och molekylärbiologi hsv//swe
NATURAL SCIENCES Biological Sciences Biochemistry and Molecular Biology hsv//eng
Essramycin
Favipiravir
Non-structural proteins (NSP)
Remdesivir
RNA-dependent RNA polymerase (RdRp)
SARS-CoV-2
Triazolopyrimidine

Added entries (persons, corporate bodies, meetings, titles ...)

Kesarwani, VeerbhanUniversity of Hyderabad (author)
Singh, Rahul KunwarHemvati Nandan Bahuguna Garhwal University (author)
Yadav, Pavan KumarBanaras Hindu University (author)
Chaturvedi, NavaneetUniversity of Leicester (author)
Chauhan, PallaviLund University,Lunds universitet,Evolutionär ekologi,Biologiska institutionen,Naturvetenskapliga fakulteten,MEMEG,Molekylär cellbiologi,Evolutionary ecology,Department of Biology,Faculty of Science,Molecular Cell Biology(Swepub:lu)biol-pic (author)
Yadav, Brijesh SinghNord University (author)
Kushwaha, Sandeep KumarUniversity of Hyderabad (author)
University of HyderabadAmity University Mumbai (creator_code:org_t)

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In:Molecules: MDPI AG27:31420-3049

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