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In vitro cholinesterase inhibitory action of Cannabis sativa L. Cannabaceae and in silico study of its selected phytocompounds

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Abstract

Cannabis sativa L. Cannabaceae, used for psychoactive rituals in Mesopotamia. Here, we investigated in vitro inhibitory activity of methyl alcohol extract derived from leaves and resin of cannabis against acetylcholinesterase (AChE) and butyrylcholinesterase (BChE). Moreover, the binding affinity (BA; kcal/mol) of selected phytochemicals of cannabis to AChE and BChE has been predicted in silico. Phytochemicals of cannabis had acceptable BA towards AChE ranging from  – 6.4 (beta-pinene) to  – 11.4 (campesterol) and BChE ranging from  – 5.5 (alpha-pinene) to  – 9.8 (cannabioxepane). All cannabinoids, flavonoids (apigenin), terpenes, and phytosterols of cannabis were double inhibitors due they utilized hydrogen bonds and hydrophobically interacted with both catalytic triad and peripheral anionic site (PAS) of AChE and BChE. Campesterol is phytosterol docked with AChE and BChE via hydrogen bond and it will be a lead-like molecule for further drug design. Delta-9-Tetrahydrocannabinolic acid has been docked with AChE and BChE and it can be a candidate molecule for further drug design. To sum up, this study not only approved cholinesterase inhibitory effects of cannabis but also suggested an array of phytocompounds as hit small molecules for discovery or design of ecofriendly botanical antiinsectants or phytonootropic drugs.

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Acknowledgement

IK and NY conceptualized the idea of this paper and BAH and IK conceived experimental and computational works and wrote the initial draft, and IK and NY critically revised and prepared the final manuscript. This paper originated from MSc thesis of third author submitted to Department of Biology, Faculty of Science, Razi University 67149-67346, Kermanshah, Iran. This study was supported by intramural fund.

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  1. Department of Biology, Faculty of Science, Razi University, 67149-67346, Kermanshah, Iran

    Isaac Karimi, Namdar Yousofvand & Baydaa Abed Hussein

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  1. Isaac Karimi
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  2. Namdar Yousofvand
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Karimi, I., Yousofvand, N. & Hussein, B.A. In vitro cholinesterase inhibitory action of Cannabis sativa L. Cannabaceae and in silico study of its selected phytocompounds. In Silico Pharmacol. 9, 13 (2021). https://doi.org/10.1007/s40203-021-00075-0

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