大戟科植物蓖麻抗胆碱酯酶潜力的体外和硅学评估:网络药理学的应用

IF 1.8 Q3 PHARMACOLOGY & PHARMACY Advances in Traditional Medicine Pub Date : 2024-05-27 DOI:10.1007/s13596-024-00749-y
Isaac Karimi, Layth Jasim Mohammad, Namdar Yousofvand, Jasim Mohammed Abdulhussein, Baydaa Abed Hussein
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引用次数: 0

摘要

由于我们会遇到对现有药物/毒素的耐药性,因此寻找胆碱酯酶(ChE)抑制小分子将为设计环保型抗昆虫剂和抗阿尔茨海默病药物开辟一片新天地。在此,我们对蓖麻(Ricinus communis L.,RC)甲醇提取物的胆碱酯酶抑制活性进行了体外研究,并对其机理进行了计算挖掘。蓖麻豆对乙酰胆碱酯酶(AChE)的抗胆碱酯酶活性为 65.33%,对丁酰胆碱酯酶(BChE)的抗胆碱酯酶活性为 49.00%。RC 叶子的甲醇提取物对乙酰胆碱酯酶(AChE)的抑制率为 27.67%,对丁酰胆碱酯酶(BChE)的抑制率为 5.67%。硅学研究结果表明,在 RC 中发现的植物化学物质中,豆固醇油酸酯、褐藻甾醇、三羟甲基氨基甲烷、羽扇豆醇、卡丝烯和 alpha-amyrin 与 AChE 的可信结合亲和力(BA)分别为 - 12.2、 - 11.9、 - 10.6、 - 10.4、 - 10.2 和 - 9.9 千卡/摩尔,而 beta-生育酚、贝烯和高岭烯与 AChE 的负结合亲和力(BA)同样为 - 9.8 千卡/摩尔。α-生育酚和γ-生育酚的负 BA 值相同,均为-9.6 kcal/mol。在这方面,δ-生育酚和β-amyrin 的 BA 值为-9.5(kcal/mol),因此所有植物化学物质都可被视为 AChE 的推定结合剂。在此基础上,RC 中的α-和β-阿米林、羽扇豆醇、豆甾醇油酸酯、褐藻甾醇、卡西烯、贝瑞烯和儿茶素的 BA 值分别为-11.3、-11、-10.7、-9.6、-9.6、-9.5、-9.3 和-9 kcal/mol,而α-生育酚、高岭烯和三羟甲基氨基甲烷的 BA 值相同,均为-8.8 kcal/mol,因此它们可能会抑制 BChE。总之,RC 可被视为美索不达米亚医学和库尔德民族医学为现代生物制药提供的抗胆碱酯酶铅样分子的天然工厂。
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In vitro and in silico assessment of anti-cholinesterase potential of Ricinus communis L. (Euphorbiaceae): furnished with network pharmacology

Searching for cholinesterase (ChE) inhibitory small molecules will open a new horizon to design eco-friendly antiinsectants and anti-Alzheimer’s disease agents since we encounter to drug resistance against available drugs/toxins. Here, the ChE inhibitory activity of methyl alcohol extracts of Ricinus communis L. (RC) has been investigated in vitro and its mechanism was mined computationally. The beans of RC showed anti-ChE properties for acetyl-ChE (AChE) of 65.33% and for butyryl-ChE (BChE) of 49.00%. The methyl alcohol extract of RC leaves showed lesser inhibitory effects of 27.67% for AChE than 5.67% for BChE. In silico findings showed that among phytochemicals found in RC, stigmasterol oleate, fucosterol, trachylobane, lupeol, casbene, and alpha-amyrin have a trustful binding affinity (BA) of − 12.2, − 11.9, − 10.6, − 10.4, − 10.2, and − 9.9 kcal/mol with AChE, respectively, while beta-tocopherol, beyerene and kaurene have same negative BA − 9.8 kcal/mol. Alpha-tocopherol and gamma-tocopherol showed identical BA of − 9.6 kcal/mol. In this regard, delta-tocopherol and beta-amyrin showed BA of − 9.5 (kcal/mol), therefore all phytochemicals may be considered putative binders of AChE. In this line, alpha- and beta-amyrin, lupeol, stigmasterol oleate, fucosterol, casbene, beyerene, and catechin found in RC showed greater BA of − 11.3, − 11, − 10.7, − 9.6, − 9.6, − 9.5, − 9.3, and − 9 kcal/mol while alpha-tocopherol, kaurene, and trachylobane have identical BA at − 8.8 kcal/mol, therefore, they may inhibit BChE. In sum, RC can be considered as a natural factory of anti-ChE lead-like molecules that was gifted by Mesopotamian medicine and Kurdish ethnomedicine to the modern biopharmaceuticals.

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来源期刊
Advances in Traditional Medicine
Advances in Traditional Medicine PHARMACOLOGY & PHARMACY-
CiteScore
4.30
自引率
0.00%
发文量
50
期刊介绍: Advances in Traditional Medicine (ADTM) is an international and peer-reviewed journal and publishes a variety of articles including original researches, reviews, short communications, and case-reports. ADTM aims to bridging the gap between Traditional knowledge and medical advances. The journal focuses on publishing valid, relevant, and rigorous experimental research and clinical applications of Traditidnal Medicine as well as medical classics. At the same time, the journal is devoted to communication among basic researcher and medical clinician interested in the advancement of Traditional Medicine. Topics covered by the journal are: Medical Classics & History; Biomedical Research; Pharmacology & Toxicology of Natural Products; Acupuncture & Moxibustion; Sasang Constitutional Medicine; Diagnostics and Instrumental Development; Clinical Research. ADTM is published four times yearly. The publication date of this journal is 30th March, June, September, and December.
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