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2 results on '"traditional Chinese medicinal compounds"'

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

Author

Lung, Jrhau, Lin, Yu‐Shih, Yang, Yao‐Hsu, Chou, Yu‐Lun, Shu, Li‐Hsin, Cheng, Yu‐Ching, Liu, Hung Te, and Wu, Ching‐Yuan

Subjects
RNA replicase, MERS coronavirus, COVID-19, CHEMICAL structure, CHEMICAL potential
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. Highlights: Theaflavin has a lower idock score in the catalytic pocket of RdRp in SARS‐CoV‐2, SARS‐CoV and MERS‐CoV from idock.Theaflavin has a lowest binding energy when it docks in the catalytic pocket of SARS‐CoV‐2 RdRp.Theaflavin could be potential SARS‐CoV‐2 RdRp inhibitor. [ABSTRACT FROM AUTHOR]

Published
2020
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2. The potential chemical structure of anti‐SARS‐CoV‐2 RNA‐dependent RNA polymerase

Author

Yu Lun Chou, Hung Te Liu, Jrhau Lung, Ching Yuan Wu, Yao-Hsu Yang, Yu-Ching Cheng, Yu-Shih Lin, and Li Hsin Shu

Subjects
viruses, Gene Expression, medicine.disease_cause, Catechin, Protein Structure, Secondary, SARS‐CoV‐2, chemistry.chemical_compound, 0302 clinical medicine, RNA polymerase, Catalytic Domain, Gene expression, 030212 general & internal medicine, Theaflavin, Polymerase, biology, Chemistry, virus diseases, Molecular Docking Simulation, RNA‐dependent RNA polymerase, Infectious Diseases, Severe acute respiratory syndrome-related coronavirus, traditional Chinese medicinal compounds, Middle East Respiratory Syndrome Coronavirus, Thermodynamics, 030211 gastroenterology & hepatology, Corrigendum, Hydrophobic and Hydrophilic Interactions, Protein Binding, Stereochemistry, Middle East respiratory syndrome coronavirus, Short Communication, Short Communications, RNA-dependent RNA polymerase, Antiviral Agents, 03 medical and health sciences, Betacoronavirus, Viral Proteins, Virology, medicine, Biflavonoids, Humans, Protein Interaction Domains and Motifs, Amino Acid Sequence, Gene, Sequence Homology, Amino Acid, SARS-CoV-2, RNA, Computational Biology, theaflavin, Hydrogen Bonding, RNA-Dependent RNA Polymerase, respiratory tract diseases, biology.protein, Sequence Alignment, Drugs, Chinese Herbal
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., Highlights Theaflavin has a lower idock score in the catalytic pocket of RdRp in SARS‐CoV‐2, SARS‐CoV and MERS‐CoV from idock.Theaflavin has a lowest binding energy when it docks in the catalytic pocket of SARS‐CoV‐2 RdRp.Theaflavin could be potential SARS‐CoV‐2 RdRp inhibitor.

Published
2020

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