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: email@example.com
(Received March10th, 2021)
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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