PMID- 36551156
OWN - NLM
STAT- MEDLINE
DCOM- 20230117
LR  - 20230117
IS  - 2218-273X (Electronic)
IS  - 2218-273X (Linking)
VI  - 12
IP  - 12
DP  - 2022 Nov 22
TI  - Analysis and Identification of Bioactive Compounds of Cannabinoids in Silico for 
      Inhibition of SARS-CoV-2 and SARS-CoV.
LID - 10.3390/biom12121729 [doi]
LID - 1729
AB  - Despite the approval of multiple vaccinations in different countries, the 
      majority of the world's population remains unvaccinated due to discrepancies in 
      vaccine distribution and limited production capacity. The SARS-CoV-2 RBD-ACE2 
      complex (receptor binding domain that binds to ACE2) could be a suitable target 
      for the development of a vaccine or an inhibitor. Various natural products have 
      been used against SARS-CoV-2. Here, we docked 42 active cannabinoids to the 
      active site of the SARS-CoV-2 and SARS-CoV complex of RBD-ACE2. To ensure the 
      flexibility and stability of the complex produced after docking, the top three 
      ligand molecules with the best overall binding energies were further analyzed 
      through molecular dynamic simulation (MDS). Then, we used the webserver Swissadme 
      program and binding free energy to calculate and estimate the MMPBSA and ADME 
      characteristics. Our results showed that luteolin, CBGVA, and CBNA were the top 
      three molecules that interact with the SARS-CoV-2 RBD-ACE2 complex, while 
      luteolin, stigmasterol, and CBNA had the strongest contact with that SARS-CoV. 
      Our findings show that luteolin may be a potential inhibitor of infections caused 
      by coronavirus-like pathogens such as COVID-19, although further in vivo and in 
      vitro research is required.
FAU - Chen, Chenxiao
AU  - Chen C
AD  - Institute of Bast Fiber Crops and Center of Southern Economic Crops, Chinese 
      Academy of Agricultural Sciences, Changsha 410205, China.
FAU - Liang, Hao
AU  - Liang H
AD  - National Engineering Research Center for Vegetables, Institute of Vegetable 
      Science, Beijing Academy of Agriculture and Forestry Sciences, Beijing 100097, 
      China.
AD  - Key Laboratory of Urban Agriculture (North China), Ministry of Agriculture and 
      Rural Affairs, Beijing 100097, China.
FAU - Deng, Yanchun
AU  - Deng Y
AD  - Institute of Bast Fiber Crops and Center of Southern Economic Crops, Chinese 
      Academy of Agricultural Sciences, Changsha 410205, China.
FAU - Yang, Xiushi
AU  - Yang X
AUID- ORCID: 0000-0002-2438-5545
AD  - Institute of Bast Fiber Crops and Center of Southern Economic Crops, Chinese 
      Academy of Agricultural Sciences, Changsha 410205, China.
FAU - Li, Xiaoming
AU  - Li X
AD  - Bioengineering Research Center, Institute of Advanced Technology, Guangzhou 
      510000, China.
FAU - Hou, Chunsheng
AU  - Hou C
AUID- ORCID: 0000-0002-6609-5095
AD  - Institute of Bast Fiber Crops and Center of Southern Economic Crops, Chinese 
      Academy of Agricultural Sciences, Changsha 410205, China.
LA  - eng
GR  - 2022JJ30651/Natural science of foundation of Hunan province/
PT  - Journal Article
PT  - Research Support, Non-U.S. Gov't
DEP - 20221122
PL  - Switzerland
TA  - Biomolecules
JT  - Biomolecules
JID - 101596414
RN  - EC 3.4.17.23 (Angiotensin-Converting Enzyme 2)
RN  - 0 (Biological Products)
RN  - KUX1ZNC9J2 (Luteolin)
RN  - 0 (Cannabinoids)
SB  - IM
MH  - Humans
MH  - Angiotensin-Converting Enzyme 2
MH  - *Biological Products/pharmacology
MH  - *COVID-19
MH  - Luteolin/pharmacology
MH  - Molecular Dynamics Simulation
MH  - Protein Binding
MH  - *SARS-CoV-2/drug effects
MH  - *Cannabinoids/pharmacology
PMC - PMC9775500
OTO - NOTNLM
OT  - CBNA
OT  - SARS-CoV-2
OT  - in silico
OT  - luteolin
OT  - natural product
COIS- The authors declare no conflict of interest.
EDAT- 2022/12/24 06:00
MHDA- 2022/12/27 06:00
PMCR- 2022/11/22
CRDT- 2022/12/23 01:08
PHST- 2022/10/30 00:00 [received]
PHST- 2022/11/18 00:00 [revised]
PHST- 2022/11/18 00:00 [accepted]
PHST- 2022/12/23 01:08 [entrez]
PHST- 2022/12/24 06:00 [pubmed]
PHST- 2022/12/27 06:00 [medline]
PHST- 2022/11/22 00:00 [pmc-release]
AID - biom12121729 [pii]
AID - biomolecules-12-01729 [pii]
AID - 10.3390/biom12121729 [doi]
PST - epublish
SO  - Biomolecules. 2022 Nov 22;12(12):1729. doi: 10.3390/biom12121729.