Open AccessIn silicodiscovery of non-psychoactive scaffolds inCannabishalting SARS-CoV-2 host entry and replication machinery
Author(s) -
Amira R. Khattab,
Mohamed Teleb
Publication year - 2022
Publication title -
future virology
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.462
H-Index - 34
eISSN - 1746-0808
pISSN - 1746-0794
DOI - 10.2217/fvl-2021-0309
Subject(s) - in silico , viral replication , viral entry , drug discovery , drug repositioning , computational biology , replication (statistics) , biology , human immunodeficiency virus (hiv) , virology , host (biology) , drug , pharmacology , virus , gene , bioinformatics , biochemistry , genetics
Aim: Coronavirus disease still poses a global health threat which advocates continuous research efforts to develop effective therapeutics. Materials & methods: We screened out an array of 29 cannabis phytoligands for their viral spike-ACE2 complex and main protease (M pro ) inhibitory actions by in silico modeling to explore their possible dual viral entry and replication machinery inhibition. Physicochemical and pharmacokinetic parameters (ADMET) formulating drug-likeness were computed. Results: Among the studied phytoligands, cannabigerolic acid (2) , cannabigerol (8) , and its acid methyl ether (3) possessed the highest binding affinities to SARS-CoV-hACE2 complex essential for viral entry. Canniprene (24) , cannabigerolic methyl ether (3) and cannabichromene (9) were the most promising M pro inhibitors. Conclusion: These non-psychoactive cannabinoids could represent plausible therapeutics with added-prophylactic value as they halt both viral entry and replication machinery.