Isaac Karimi, Layth Jasim Mohammad, Namdar Yousofvand, Jasim Mohammed Abdulhussein, Baydaa Abed Hussein
{"title":"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","authors":"Isaac Karimi, Layth Jasim Mohammad, Namdar Yousofvand, Jasim Mohammed Abdulhussein, Baydaa Abed Hussein","doi":"10.1007/s13596-024-00749-y","DOIUrl":null,"url":null,"abstract":"<div><p>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 <i>Ricinus communis</i> L. (<i>RC</i>) has been investigated in vitro and its mechanism was mined computationally. The beans of <i>RC</i> showed anti-ChE properties for acetyl-ChE (AChE) of 65.33% and for butyryl-ChE (BChE) of 49.00%. The methyl alcohol extract of <i>RC</i> leaves showed lesser inhibitory effects of 27.67% for AChE than 5.67% for BChE. In silico findings showed that among phytochemicals found in <i>RC</i>, stigmasterol oleate, fucosterol, trachylobane, lupeol, casbene, and <i>alpha</i>-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. <i>Alpha</i>-tocopherol and <i>gamma</i>-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, <i>alpha</i>- and <i>beta</i>-amyrin, lupeol, stigmasterol oleate, fucosterol, casbene, beyerene, and catechin found in <i>RC</i> showed greater BA of − 11.3, − 11, − 10.7, − 9.6, − 9.6, − 9.5, − 9.3, and − 9 kcal/mol while <i>alpha</i>-tocopherol, kaurene, and trachylobane have identical BA at − 8.8 kcal/mol, therefore, they may inhibit BChE. In sum, <i>RC</i> 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.</p></div>","PeriodicalId":7613,"journal":{"name":"Advances in Traditional Medicine","volume":"24 4","pages":"1115 - 1145"},"PeriodicalIF":1.8000,"publicationDate":"2024-05-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"In vitro and in silico assessment of anti-cholinesterase potential of Ricinus communis L. (Euphorbiaceae): furnished with network pharmacology\",\"authors\":\"Isaac Karimi, Layth Jasim Mohammad, Namdar Yousofvand, Jasim Mohammed Abdulhussein, Baydaa Abed Hussein\",\"doi\":\"10.1007/s13596-024-00749-y\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>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 <i>Ricinus communis</i> L. (<i>RC</i>) has been investigated in vitro and its mechanism was mined computationally. The beans of <i>RC</i> showed anti-ChE properties for acetyl-ChE (AChE) of 65.33% and for butyryl-ChE (BChE) of 49.00%. The methyl alcohol extract of <i>RC</i> leaves showed lesser inhibitory effects of 27.67% for AChE than 5.67% for BChE. In silico findings showed that among phytochemicals found in <i>RC</i>, stigmasterol oleate, fucosterol, trachylobane, lupeol, casbene, and <i>alpha</i>-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. <i>Alpha</i>-tocopherol and <i>gamma</i>-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, <i>alpha</i>- and <i>beta</i>-amyrin, lupeol, stigmasterol oleate, fucosterol, casbene, beyerene, and catechin found in <i>RC</i> showed greater BA of − 11.3, − 11, − 10.7, − 9.6, − 9.6, − 9.5, − 9.3, and − 9 kcal/mol while <i>alpha</i>-tocopherol, kaurene, and trachylobane have identical BA at − 8.8 kcal/mol, therefore, they may inhibit BChE. In sum, <i>RC</i> 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.</p></div>\",\"PeriodicalId\":7613,\"journal\":{\"name\":\"Advances in Traditional Medicine\",\"volume\":\"24 4\",\"pages\":\"1115 - 1145\"},\"PeriodicalIF\":1.8000,\"publicationDate\":\"2024-05-27\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Advances in Traditional Medicine\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://link.springer.com/article/10.1007/s13596-024-00749-y\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"PHARMACOLOGY & PHARMACY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Advances in Traditional Medicine","FirstCategoryId":"1085","ListUrlMain":"https://link.springer.com/article/10.1007/s13596-024-00749-y","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"PHARMACOLOGY & PHARMACY","Score":null,"Total":0}
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.
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.