Your browser doesn't support javascript.
loading
The potential chemical structure of anti-SARS-CoV-2 RNA-dependent RNA polymerase.
Lung, Jrhau; Lin, Yu-Shih; Yang, Yao-Hsu; Chou, Yu-Lun; Shu, Li-Hsin; Cheng, Yu-Ching; Liu, Hung Te; Wu, Ching-Yuan.
Afiliación
  • Lung J; Department of Research and Development, Chiayi Chang Gung Memorial Hospital, Chiayi Branch, Putzu, Taiwan.
  • Lin YS; Department of Pharmacy, Chiayi Chang Gung Memorial Hospital, Chiayi Branch, Putzu, Taiwan.
  • Yang YH; Department of Traditional Chinese Medicine, Chang Gung Memorial Hospital, Chiayi Branch, Putzu, Taiwan.
  • Chou YL; Health Information and Epidemiology Laboratory of Chang Gung Memorial Hospital, Chiayi Branch, Putzu, Taiwan.
  • Shu LH; School of Chinese medicine, Chang Gung University, Taoyuan, Taiwan.
  • Cheng YC; Department of Surgery, Kaohsiung Chang Gung Memorial Hospital, Kaohsiung, Taiwan.
  • Liu HT; Department of Traditional Chinese Medicine, Chang Gung Memorial Hospital, Chiayi Branch, Putzu, Taiwan.
  • Wu CY; Department of Traditional Chinese Medicine, Chang Gung Memorial Hospital, Chiayi Branch, Putzu, Taiwan.
J Med Virol ; 92(6): 693-697, 2020 06.
Article en En | MEDLINE | ID: mdl-32167173
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 polymerase 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.
Asunto(s)
Antivirales/química; Betacoronavirus/efectos de los fármacos; Biflavonoides/química; Catequina/química; Medicamentos Herbarios Chinos/química; ARN Polimerasa Dependiente del ARN/química; Proteínas Virales/química; Secuencia de Aminoácidos; Antivirales/farmacología; Betacoronavirus/enzimología; Betacoronavirus/genética; Biflavonoides/farmacología; Dominio Catalítico; Catequina/farmacología; Biología Computacional/métodos; Medicamentos Herbarios Chinos/farmacología; Expresión Génica; Humanos; Enlace de Hidrógeno; Interacciones Hidrofóbicas e Hidrofílicas; Coronavirus del Síndrome Respiratorio de Oriente Medio/efectos de los fármacos; Coronavirus del Síndrome Respiratorio de Oriente Medio/enzimología; Coronavirus del Síndrome Respiratorio de Oriente Medio/genética; Simulación del Acoplamiento Molecular; Unión Proteica; Dominios y Motivos de Interacción de Proteínas; Estructura Secundaria de Proteína; ARN Polimerasa Dependiente del ARN/antagonistas & inhibidores; ARN Polimerasa Dependiente del ARN/genética; ARN Polimerasa Dependiente del ARN/metabolismo; Coronavirus Relacionado al Síndrome Respiratorio Agudo Severo/efectos de los fármacos; Coronavirus Relacionado al Síndrome Respiratorio Agudo Severo/enzimología; Coronavirus Relacionado al Síndrome Respiratorio Agudo Severo/genética; SARS-CoV-2; Alineación de Secuencia; Homología de Secuencia de Aminoácido; Termodinámica; Proteínas Virales/antagonistas & inhibidores; Proteínas Virales/genética; Proteínas Virales/metabolismo
Palabras clave

Texto completo: 1 Base de datos: MEDLINE Asunto principal: Antivirales / Proteínas Virales / ARN Polimerasa Dependiente del ARN / Medicamentos Herbarios Chinos / Catequina / Biflavonoides / Betacoronavirus Idioma: En Revista: J Med Virol Año: 2020 Tipo del documento: Article

Texto completo: 1 Base de datos: MEDLINE Asunto principal: Antivirales / Proteínas Virales / ARN Polimerasa Dependiente del ARN / Medicamentos Herbarios Chinos / Catequina / Biflavonoides / Betacoronavirus Idioma: En Revista: J Med Virol Año: 2020 Tipo del documento: Article