当前位置：
X-MOL 学术
›
ChemistrySelect
›
论文详情
Our official English website, www.x-mol.net, welcomes your
feedback! (Note: you will need to create a separate account there.)
Novel Acetylcholinesterase Inhibitors Identified from ZINC Database Using Docking‐Based Virtual Screening for Alzheimer's Disease.
ChemistrySelect ( IF 1.9 ) Pub Date : 2020-03-25 , DOI: 10.1002/slct.201904177 Ashraf Ahmed Ali Abdusalam 1 , Murugaiyah Vikneswaran 2
ChemistrySelect ( IF 1.9 ) Pub Date : 2020-03-25 , DOI: 10.1002/slct.201904177 Ashraf Ahmed Ali Abdusalam 1 , Murugaiyah Vikneswaran 2
Affiliation
|
Alzheimer's disease (AD) is a neurodegenerative disease related to ageing. Cholinesterases are a family of enzymes that catalyse the hydrolysis of acetylcholine (ACh), which is an essential process in the cholinergic neurotransmission. Cholinesterases can be divided into two types, namely acetylcholinesterase (AChE) and butyrylcholinesterase (BChE). This paper reports virtual screening and molecular docking of 200 compounds obtained from the ZINC database, using AutoDock Vina and AutoDock 4.2 to find potential AChE inhibitors. Only compounds that are compliant with Lipinski's rule of five for drug‐likeness properties were virtually screened to identify novel compounds that show similar or better interaction with the target protein compared to the coordinated ligand galantamine. The results showed that 6 compounds, namely ZINC10140364, ZINC08061148, ZINC34735322, ZINC05151975, ZINC33126088 and ZINC15805418, exhibited better free energy of binding (FEB) than galantamine, with AutoDock Vina scores of −9.88, −10.44, −10.30, −9.63, −8.35 and −9.42 kcal/mol and AutoDock scores of −12.3, −11.6, −11.0, −10.9, −10.5 and −9.3 kcal/mol, respectively. In conclusion, the results obtained suggest that the 6 compounds are potential AChE inhibitors suitable for further evaluation and development as potential agents for treatment.
中文翻译：
使用基于对接的阿尔茨海默氏病虚拟筛选从ZINC数据库中鉴定出的新型乙酰胆碱酯酶抑制剂。
阿尔茨海默氏病（AD）是与衰老相关的神经退行性疾病。胆碱酯酶是催化乙酰胆碱（ACh）水解的酶家族，乙酰胆碱是乙酰胆碱能神经传递中必不可少的过程。胆碱酯酶可以分为两种类型，即乙酰胆碱酯酶（AChE）和丁酰胆碱酯酶（BChE）。本文报告了使用AutoDock Vina和AutoDock 4.2从ZINC数据库获得的200种化合物的虚拟筛选和分子对接，以寻找潜在的AChE抑制剂。仅筛选符合Lipinski 5规则的类药物特性的化合物，以鉴定出与配体加兰他敏相比与目标蛋白具有相似或更好相互作用的新型化合物。结果显示6种化合物ZINC10140364 ZINC08061148，ZINC34735322，ZINC05151975，ZINC33126088和ZINC15805418表现出比加兰他敏更好的结合自由能（FEB），AutoDock Vina评分为−9.88，−10.44，−10.30，−9.63，−8.35和−9.42 kcal / mol和AutoDock评分分别为-12.3，-11.6，-11.0，-10.9，-10.5和-9.3kcal / mol。总之，获得的结果表明这6种化合物是潜在的AChE抑制剂，适合作为治疗的潜在药物进行进一步评估和开发。
更新日期：2020-03-26
中文翻译：
使用基于对接的阿尔茨海默氏病虚拟筛选从ZINC数据库中鉴定出的新型乙酰胆碱酯酶抑制剂。
阿尔茨海默氏病（AD）是与衰老相关的神经退行性疾病。胆碱酯酶是催化乙酰胆碱（ACh）水解的酶家族，乙酰胆碱是乙酰胆碱能神经传递中必不可少的过程。胆碱酯酶可以分为两种类型，即乙酰胆碱酯酶（AChE）和丁酰胆碱酯酶（BChE）。本文报告了使用AutoDock Vina和AutoDock 4.2从ZINC数据库获得的200种化合物的虚拟筛选和分子对接，以寻找潜在的AChE抑制剂。仅筛选符合Lipinski 5规则的类药物特性的化合物，以鉴定出与配体加兰他敏相比与目标蛋白具有相似或更好相互作用的新型化合物。结果显示6种化合物ZINC10140364 ZINC08061148，ZINC34735322，ZINC05151975，ZINC33126088和ZINC15805418表现出比加兰他敏更好的结合自由能（FEB），AutoDock Vina评分为−9.88，−10.44，−10.30，−9.63，−8.35和−9.42 kcal / mol和AutoDock评分分别为-12.3，-11.6，-11.0，-10.9，-10.5和-9.3kcal / mol。总之，获得的结果表明这6种化合物是潜在的AChE抑制剂，适合作为治疗的潜在药物进行进一步评估和开发。
京公网安备 11010802027423号