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

Title
Assessment of antiviral potencies of cannabinoids against SARS-CoV-2 using computational and in vitro approaches
Authors
함정엽김태정최필주Vinit Raj박재규조규형이진태
Keywords
Cannabinols; In vitro antiviral assay; SARS-CoV-2 and Mpro enzyme
Issue Date
2021-01
Publisher
International journal of biological macromolecules
Citation
VOL 168-485
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 Mpro 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 Mpro 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.
URI
http://pubs.kist.re.kr/handle/201004/72762
ISSN
0141-8130
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KIST Publication > Article
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