Journal of Medicinal Materials, 2021, Vol. 26, No. 1+2 (pp. 101 - 107)

FLAVONOIDS AS POTENTIAL SARS-COV-2 HELICASE INHIBITORS:

A MOLECULAR DOCKING AND MOLECULAR DYNAMICS STUDY

Nguyen Van Phuong, Nguyen Thu Hang*

Department of Pharmacognosy, Hanoi University of Pharmacy, Hanoi, Vietnam

*Corresponding author: hangnt@hup.edu.vn

(Received March10^th, 2021)

Summary

Flavonoids as Potential SARS-CoV-2 Helicase Inhibitors: a Molecular Docking and

Molecular Dynamics Study

Helicase is a promising target for anti-CoV drug development. Using molecular docking and molecular dynamics simulation, ten potential flavonoids that are able to inhibit SARS-CoV-2 helicase were identified from a 4391-flavonoid database. Pharmacokinetics (gastrointestinal tract absorption, blood-brain barrier permeability, inhibition of hepatic enzyme and P-glycoprotein substrate) and drug-likeness prediction results suggested that these compounds could be promising agents for development into COVID-19 therapeutics. This is the first study screening flavonoids that have potential inhibitory effect on the activity of SARS-CoV-2 helicase.

Keywords: COVID-19, Flavonoid, Helicase, Molecular docking, Molecular dynamics, SARS-CoV-2.

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