In silico discovery of non-psychoactive scaffolds in Cannabis halting SARS-CoV-2 host entry and replication machinery. - GreenMedInfo Summary

Coronavirus disease still poses a global health threat which advocates continuous research efforts to develop effective therapeutics.We screened out an array of 29 cannabis phytoligands for their viral spike-ACE2 complex and main protease (M) inhibitory actions bymodeling to explore their possible dual viral entry and replication machinery inhibition. Physicochemical and pharmacokinetic parameters (ADMET) formulating drug-likeness were computed.Among the studied phytoligands, cannabigerolic acid, cannabigerol, and its acid methyl etherpossessed the highest binding affinities to SARS-CoV-hACE2 complex essential for viral entry. Canniprene, cannabigerolic methyl etherand cannabichromenewere the most promising Minhibitors.These non-psychoactive cannabinoids could represent plausible therapeutics with added-prophylactic value as they halt both viral entry and replication machinery.