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

In Silico Pharmacology Pub Date : 2021-01-21 eCollection Date: 2021-01-01 DOI:10.1007/s40203-021-00075-0
Isaac Karimi, Namdar Yousofvand, Baydaa Abed Hussein
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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.

Supplementary information: The online version contains supplementary material available at 10.1007/s40203-021-00075-0.

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大麻(Cannabaceae)的体外胆碱酯酶抑制作用及其所选植物化合物的硅学研究。
大麻(Cannabis sativa L. Cannabaceae),在美索不达米亚用于精神仪式。在此,我们研究了从大麻叶片和树脂中提取的甲醇提取物对乙酰胆碱酯酶(AChE)和丁酰胆碱酯酶(BChE)的体外抑制活性。此外,还对选定的大麻植物化学物质与乙酰胆碱酯酶和丁酰胆碱酯酶的结合亲和力(BA;千卡/摩尔)进行了硅预测。大麻中的植物化学物质与 AChE 的结合亲和力从 - 6.4(β-蒎烯)到 - 11.4(坎贝酯醇)不等,与 BChE 的结合亲和力从 - 5.5(α-蒎烯)到 - 9.8(大麻二氧杂环庚烷)不等。大麻中的所有大麻素、类黄酮(芹菜素)、萜烯和植物甾醇都是双重抑制剂,因为它们利用氢键与 AChE 和 BChE 的催化三元组和外周阴离子位点(PAS)发生疏水作用。Campesterol 是一种植物甾醇,通过氢键与 AChE 和 BChE 对接,它将成为进一步药物设计的先导分子。δ-9-四氢大麻酚酸已与 AChE 和 BChE 对接,可作为进一步药物设计的候选分子。总之,这项研究不仅证实了大麻的胆碱酯酶抑制作用,还提出了一系列植物化合物,可作为发现或设计生态友好型植物抗虫药或植物治疗药物的热门小分子:在线版本包含补充材料,可查阅 10.1007/s40203-021-00075-0。
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