PMID- 33290767
OWN - NLM
STAT- MEDLINE
DCOM- 20210122
LR  - 20231110
IS  - 1879-0003 (Electronic)
IS  - 0141-8130 (Print)
IS  - 0141-8130 (Linking)
VI  - 168
DP  - 2021 Jan 31
TI  - Assessment of antiviral potencies of cannabinoids against SARS-CoV-2 using 
      computational and in vitro approaches.
PG  - 474-485
LID - S0141-8130(20)35178-3 [pii]
LID - 10.1016/j.ijbiomac.2020.12.020 [doi]
AB  - 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 
      (IC(50) = 10.25 muM) and cannabidiol (IC(50) = 7.91 muM) were observed to be more 
      potent antiviral molecules against SARS-CoV-2 compared to the reference drugs 
      lopinavir, chloroquine, and remdesivir (IC(50) ranges of 8.16-13.15 muM). 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.
CI  - Copyright (c) 2020. Published by Elsevier B.V.
FAU - Raj, Vinit
AU  - Raj V
AD  - School of Chemical Engineering, Yeungnam University, Gyeongsan, Republic of 
      Korea.
FAU - Park, Jae Gyu
AU  - Park JG
AD  - Advanced Bio Convergence Center, Pohang Technopark Foundation, Pohang, Republic 
      of Korea.
FAU - Cho, Kiu-Hyung
AU  - Cho KH
AD  - Gyeongbuk Institute for Bio industry, Andong, Republic of Korea.
FAU - Choi, Pilju
AU  - Choi P
AD  - Natural Products Research Institute, Korea Institute of Science and Technology 
      (KIST), Gangneung, Republic of Korea.
FAU - Kim, Taejung
AU  - Kim T
AD  - Natural Products Research Institute, Korea Institute of Science and Technology 
      (KIST), Gangneung, Republic of Korea.
FAU - Ham, Jungyeob
AU  - Ham J
AD  - 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: ham0606@kist.re.kr.
FAU - Lee, Jintae
AU  - Lee J
AD  - School of Chemical Engineering, Yeungnam University, Gyeongsan, Republic of 
      Korea. Electronic address: jtlee@ynu.ac.kr.
LA  - eng
PT  - Journal Article
DEP - 20201205
PL  - Netherlands
TA  - Int J Biol Macromol
JT  - International journal of biological macromolecules
JID - 7909578
RN  - 0 (Antiviral Agents)
RN  - 0 (Cannabinoids)
RN  - 0 (Ligands)
RN  - 0 (Protease Inhibitors)
RN  - 19GBJ60SN5 (Cannabidiol)
RN  - 7J8897W37S (Dronabinol)
RN  - EC 3.4.22.- (3C-like proteinase, SARS-CoV-2)
RN  - EC 3.4.22.28 (Coronavirus 3C Proteases)
SB  - IM
MH  - Antiviral Agents/chemistry/pharmacokinetics/*pharmacology
MH  - COVID-19/*virology
MH  - Cannabidiol/chemistry/pharmacokinetics/pharmacology
MH  - Cannabinoids/chemistry/pharmacokinetics/*pharmacology
MH  - Computer Simulation
MH  - Coronavirus 3C Proteases/antagonists & inhibitors/chemistry/drug effects
MH  - Dronabinol/chemistry/pharmacokinetics/pharmacology
MH  - Drug Evaluation, Preclinical
MH  - Humans
MH  - In Vitro Techniques
MH  - Ligands
MH  - Models, Biological
MH  - Molecular Docking Simulation
MH  - Molecular Dynamics Simulation
MH  - Pandemics
MH  - Protease Inhibitors/chemistry/pharmacology
MH  - SARS-CoV-2/chemistry/*drug effects
MH  - *COVID-19 Drug Treatment
PMC - PMC7836687
OTO - NOTNLM
OT  - Cannabinols
OT  - In vitro antiviral assay
OT  - SARS-CoV-2 and M(pro) enzyme
COIS- Declaration of competing interest The authors have no conflict of interest to 
      declare.
EDAT- 2020/12/09 06:00
MHDA- 2021/01/23 06:00
PMCR- 2020/12/05
CRDT- 2020/12/08 20:08
PHST- 2020/10/19 00:00 [received]
PHST- 2020/11/27 00:00 [revised]
PHST- 2020/12/03 00:00 [accepted]
PHST- 2020/12/09 06:00 [pubmed]
PHST- 2021/01/23 06:00 [medline]
PHST- 2020/12/08 20:08 [entrez]
PHST- 2020/12/05 00:00 [pmc-release]
AID - S0141-8130(20)35178-3 [pii]
AID - 10.1016/j.ijbiomac.2020.12.020 [doi]
PST - ppublish
SO  - Int J Biol Macromol. 2021 Jan 31;168:474-485. doi: 
      10.1016/j.ijbiomac.2020.12.020. Epub 2020 Dec 5.