Journal of Medicinal Materials, 2021, Vol. 26, No. 1+2 (pp. 66 - 79)
IN SILICO SCREENING OF PHENOLIC ACIDS AND THEIR DERIVATIVES AS POTENTIAL INHIBITORS
OF SARS-COV-2 RNA-DEPENDENT RNA POLYMERASE
Bui Thanh Tung*, Dang Kim Thu, Nguyen Bao Kim
VNU University of Medicine and Pharmacy, Vietnam National University, Hanoi, Vietnam
*Corresponding author: firstname.lastname@example.org
(Received February 08th, 2020)
In silico Screening of Phenolic Acids and their Derivatives as Potential Inhibitors
of SARS-CoV-2 RNA-Dependent RNA Polymerase
A serious public health concern is the Covid-19 pandemic that causes 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 them to redeliver, 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 drug-likeness and ADME/tox filtering tests were further subjected to the top docked compounds. It is suggested that four phytochemical compounds, 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. To confirm these findings, experimental studies are recommended.
Keywords: SARS-COV-2, RNA-dependent RNA polymerase (RdRp), Molecular docking.
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