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J Med Virol. 2020 Mar 13. doi: 10.1002/jmv.25761. [Epub ahead of print]

The potential chemical structure of anti-SARS-CoV-2 RNA-dependent RNA polymerase.

Author information

1
Department of Research and Development, Chiayi Chang Gung Memorial Hospital, Chiayi Branch, Putzu, Taiwan.
2
Department of Pharmacy, Chiayi Chang Gung Memorial Hospital, Chiayi Branch, Putzu, Taiwan.
3
Department of Traditional Chinese Medicine, Chang Gung Memorial Hospital, Chiayi Branch, Putzu, Taiwan.
4
Health Information and Epidemiology Laboratory of Chang Gung Memorial Hospital, Chiayi Branch, Putzu, Taiwan.
5
School of Chinese medicine, Chang Gung University, Taoyuan, Taiwan.
6
Department of Surgery, Kaohsiung Chang Gung Memorial Hospital, Kaohsiung, Taiwan.

Abstract

An outbreak of coronavirus disease 2019 (COVID-19) occurred in Wuhan and it has rapidly spread to almost all parts of the world. For coronaviruses, RNA-dependent RNA polymerase (RdRp) is an important protease that catalyzes the replication of RNA from RNA template and is an attractive therapeutic target. In this study, we screened these chemical structures from traditional Chinese medicinal compounds proven to show antiviral activity in severe acute respiratory syndrome coronavirus (SARS-CoV) and the similar chemical structures through a molecular docking study to target RdRp of SARS-CoV-2, SARS-CoV, and Middle East respiratory syndrome coronavirus (MERS-CoV). We found that theaflavin has a lower idock score in the catalytic pocket of RdRp in SARS-CoV-2 (-9.11 kcal/mol), SARS-CoV (-8.03 kcal/mol), and MERS-CoV (-8.26 kcal/mol) from idock. To confirm the result, we discovered that theaflavin has lower binding energy of -8.8 kcal/mol when it docks in the catalytic pocket of SARS-CoV-2 RdRp by using the Blind Docking server. Regarding contact modes, hydrophobic interactions contribute significantly in binding and additional hydrogen bonds were found between theaflavin and RdRp. Moreover, one π-cation interaction was formed between theaflavin and Arg553 from the Blind Docking server. Our results suggest that theaflavin could be a potential SARS-CoV-2 RdRp inhibitor for further study.

KEYWORDS:

RNA-dependent RNA polymerase; SARS-CoV-2; theaflavin; traditional Chinese medicinal compounds

PMID:
32167173
DOI:
10.1002/jmv.25761

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