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

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

  • Int J Biol Macromol. 2021 Jan 31;168:474-485. doi: 10.1016/j.ijbiomac.2020.12.020.
Vinit Raj 1 Jae Gyu Park 2 Kiu-Hyung Cho 3 Pilju Choi 4 Taejung Kim 4 Jungyeob Ham 5 Jintae Lee 6
Affiliations

Affiliations

  • 1 School of Chemical Engineering, Yeungnam University, Gyeongsan, Republic of Korea.
  • 2 Advanced Bio Convergence Center, Pohang Technopark Foundation, Pohang, Republic of Korea.
  • 3 Gyeongbuk Institute for Bio industry, Andong, Republic of Korea.
  • 4 Natural Products Research Institute, Korea Institute of Science and Technology (KIST), Gangneung, Republic of Korea.
  • 5 Natural Products Research Institute, Korea Institute of Science and Technology (KIST), Gangneung, Republic of Korea; Division of Bio-Medical Science & Technology, KIST School, University of Science and Technology (UST), Seoul, Republic of Korea. Electronic address: [email protected].
  • 6 School of Chemical Engineering, Yeungnam University, Gyeongsan, Republic of Korea. Electronic address: [email protected].
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.

Keywords

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

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