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Molecular docking and dynamics of phytochemicals from Chinese herbs with SARS-CoV-2 RdRp
Natural Product Communications ; 17(6), 2022.
Article in English | CAB Abstracts | ID: covidwho-1909973
ABSTRACT
The novel Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) is causing coronavirus disease 2019 (COVID-19) pandemic. Ancient Chinese herbal formulas are effective for diseases caused by viral infection, and their effects on COVID-19 are currently being examined. To directly evaluate the role of Chinese herbs in inhibiting replication of SARS-CoV-2, we investigated how the phytochemicals from Chinese herbs interact with the viral RNA-dependent RNA polymerase (RdRP). Total 1025 compounds were screened, and then 181compounds were selected for molecular docking analysis. Four phytochemicals licorice glycoside E, diisooctyl phthalate, (-)-medicocarpin, and glycyroside showed good binding affinity with RdRp. The best complex licorice glycoside E/RdRp forms 3 hydrogen bonds, 4 hydrophobic interactions, 1 pair of Pi-cation/stacking, and 4 salt bridges. Furthermore, docking complexes licorice glycoside E/RdRp and diisooctyl phthalate/RdRp were optimized by molecular dynamics simulation to obtain the stable conformation. These studies indicate that they are promising as antivirals against SARS-CoV-2.
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Full text: Available Collection: Databases of international organizations Database: CAB Abstracts Topics: Traditional medicine Language: English Journal: Natural Product Communications Year: 2022 Document Type: Article

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Full text: Available Collection: Databases of international organizations Database: CAB Abstracts Topics: Traditional medicine Language: English Journal: Natural Product Communications Year: 2022 Document Type: Article