Assessment of antiviral potencies of cannabinoids against SARS-CoV-2 using computational and in vitro approaches

Int J Biol Macromol

• https://pubmed.ncbi.nlm.nih.gov/33290767/

. 2021 Jan 31;168:474-485. doi: 10.1016/j.ijbiomac.2020.12.020. Epub 2020 Dec 5.

Free PMC article

Abstract

Effective treatment choices to the severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) are limited because of the absence of effective target-based therapeutics. The main object of the current research was to estimate the antiviral activity of cannabinoids (CBDs) against the human coronavirus SARS-CoV-2. In the presented research work, we performed in silico and in vitro experiments to aid the sighting of lead CBDs for treating the viral infections of SARS-CoV-2. Virtual screening was carried out for interactions between 32 CBDs and the SARS-CoV-2 M^pro enzyme. Afterward, in vitro antiviral activity was carried out of five CBDs molecules against SARS-CoV-2. Interestingly, among them, two CBDs molecules namely Δ⁹ -tetrahydrocannabinol (IC₅₀ = 10.25 μM) and cannabidiol (IC₅₀ = 7.91 μM) were observed to be more potent antiviral molecules against SARS-CoV-2 compared to the reference drugs lopinavir, chloroquine, and remdesivir (IC₅₀ ranges of 8.16-13.15 μM). These molecules were found to have stable conformations with the active binding pocket of the SARS-CoV-2 M^pro by molecular dynamic simulation and density functional theory. Our findings suggest cannabidiol and Δ⁹ -tetrahydrocannabinol are possible drugs against human coronavirus that might be used in combination or with other drug molecules to treat COVID-19 patients.

Keywords: Cannabinols; In vitro antiviral assay; SARS-CoV-2 and M(pro) enzyme.

Copyright © 2020. Published by Elsevier B.V.

Conflict of interest statement

Declaration of competing interest The authors have no conflict of interest to declare.

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