Raj, Vinit Park, Jae Gyu Cho, Kiu-Hyung Choi, Pilju Kim, Taejung Ham, Jungyeob Lee, Jintae 2024-01-19T15:32:38Z 2024-01-19T15:32:38Z 2021-09-02 2021-01-31 0141-8130 https://pubs.kist.re.kr/handle/201004/117496 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 Delta(9)-tetrahydrocannabinol (IC50 = 10.25 mu M) and cannabidiol (IC50 = 7.91 mu M) 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 mu M). 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 Delta(9)-tetrahydrocannabinol are possible drugs against human coronavirus that might be used in combination or with other drug molecules to treat COVID-19 patients. (c) 2020 Published by Elsevier B.V. English ELSEVIER DENSITY-FUNCTIONAL-APPROACH CB2 RECEPTORS CANNABIDIOL DESIGN Assessment of antiviral potencies of cannabinoids against SARS-CoV-2 using computational and in vitro approaches Article 10.1016/j.ijbiomac.2020.12.020 1 INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES, v.168, pp.474 - 485 INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES 168 474 485 scie scopus 000608018200047 2-s2.0-85097864112 Biochemistry & Molecular Biology Chemistry, Applied Polymer Science Biochemistry & Molecular Biology Chemistry Polymer Science Article DENSITY-FUNCTIONAL-APPROACH CB2 RECEPTORS CANNABIDIOL DESIGN Cannabinols In vitro antiviral assay SARS-CoV-2 and M-pro enzyme