In silico screening of phenolic acids as potential inhibitors of SARS-CoV-2 RNA-dependent RNA polymerase

molecular simulation of phenolic acids

Authors

  • Bui Thanh Tung Vietnam National University, Hanoi, Vietnam
  • Nguyen Bao Kim Vietnam National University, Hanoi, Vietnam
  • Phan Hong Minh Vietnam National University, Hanoi, Vietnam

Keywords:

Covid-19, SARS-COV-2, RNA-dependent RNA polymerase (RdRp), Molecular docking , Phenolic Acids, RNA polymerase, Heterocyclic drugs

Abstract

A serious public health concern is the Covid-19 pandemic that causes the acute respiratory syndrome. Thus far, Covid-19's special medicines are indeed an unparalleled obstacle for mankind. It is very essential now to find medications that can cure this disease. As a promising therapeutic target for SARS-COV-2 infection inhibition, the SARS-COV-2 RNA-dependent RNA polymerase (RdRp) enzyme regulating viral replication has been evaluated. This research evaluated the potential of bioactive inhibitors of RNA-dependent RNA polymerase through molecular docking in silico model. Based on the Phenol-Explorer database, we have collected 99 bioactive compounds of the phenolic acids group and compared to remdesivir, which has inhibitory activity with this protein target. 26/99 compounds that had a higher ability to inhibit the SARS-COV-2 RdRp enzyme than remdesivir were further docked targeting the active sites of SARS-CoV-2, as well as SARS-CoV and HCV RdRp. Next, 11 phytochemicals were selected through good binding energy. Predictive druglikeness and ADME/tox filtering tests were further subjected to the top docked compounds. It is suggested that four phytochemicals, namely Ellagic acid acetyl-arabinoside, Ellagic acid acetyl-xyloside, Verbascoside, and 3,5-Dicaffeoylquinic acid, have good pharmacokinetic properties, which may be further explored as anti-SARS-COV-2 agents.

Author Biographies

  • Bui Thanh Tung, Vietnam National University, Hanoi, Vietnam

    VNU University of Medicine and Pharmacy

  • Nguyen Bao Kim, Vietnam National University, Hanoi, Vietnam

    VNU University of Medicine and Pharmacy

  • Phan Hong Minh, Vietnam National University, Hanoi, Vietnam

    VNU University of Medicine and Pharmacy

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Published

2021-02-16

Issue

Section

Molecular Simulations

URN

How to Cite

(1)
Tung, B. T. .; Kim, N. B. .; Minh, P. H. In Silico Screening of Phenolic Acids As Potential Inhibitors of SARS-CoV-2 RNA-Dependent RNA Polymerase. J. Mol. Chem. 2021, 1 (1), 104.

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