In silico discovery of non-psychoactive scaffolds in Cannabis halting SARS-CoV-2 host entry and replication machinery.
Amira R KhattabMohamed TelebPublished in: Future virology (2022)
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.
Keyphrases
- sars cov
- respiratory syndrome coronavirus
- global health
- coronavirus disease
- small molecule
- molecular docking
- high throughput
- public health
- anti inflammatory
- high resolution
- emergency department
- magnetic resonance imaging
- angiotensin ii
- magnetic resonance
- computed tomography
- transcription factor
- angiotensin converting enzyme
- adverse drug
- single cell
- drug induced
- diffusion weighted imaging