Abstract Alzheimer’s disease (AD) can be treated by the inhibition of Beta Amyloid protein (Aβ) and inhibition of Acetylcholinesterase (ACHE). Anti-Alzheimer’s potential phytoconstituents from Neolamarckia cadamba methanolic bark extracts were identified through GC–MS/MS analysis and in silico molecular docking analysis. Powdered bark sample was subjected to extract by soxhlet extractor with n-hexane, chloroform and methanol solvents respectively. The methanolic extract was taken for GC–MS/MS analysis, the observed chromatogram was revealed the presence of 61 constituents in the methanolic extract, 59 new phytoconstituents were identified which were not reported earlier as constituents any part of N. cadamba. GC–MS/MS detected phytoconstituents were analysed through the docking analysis by iGEMDOCK software against Aβ (PDB ID: 2LMN) and ACHE (PDB ID: 3LII) and compared with standard known inhibitors of galantamine and curcumin. Docking analysis binding energy was determined and verified by Discovery studio visulaizer. Both inhibition assay top 5 best dock energy compounds were analysed through the in silico modeling through admetSAR web portal for parameters of intestinal absorption, blood brain barrier permeation, carcinogencity, and acute oral toxicity were determined. From that heptadecanoic acid, 16-methyl-, methyl ester; beta-sitosterol acetate and octadecanoic acid, 2-hydroxy-, methyl ester inhibitors were identified. Further the top lead successful compound of each target molecular interactions were detected by LigPlot analysis. From this research these three compounds are best to treat AD than standard. Isolation of individual compounds would, however, help to find new compounds for other diseases and lead molecules for AD were identified.

中文翻译：

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使用 GC-MS/MS 在计算机上探索 Neolamarckia cadamba 树皮甲醇提取物中存在的抗阿尔茨海默氏症化合物

摘要 阿尔茨海默病（AD）可以通过抑制β淀粉样蛋白（Aβ）和抑制乙酰胆碱酯酶（ACHE）来治疗。通过 GC-MS/MS 分析和计算机分子对接分析，鉴定了来自 Neolamarckia cadamba 甲醇树皮提取物的抗阿尔茨海默病潜在植物成分。用索氏提取器分别用正己烷、氯仿和甲醇溶剂对粉末状树皮样品进行提取。将甲醇提取物用于 GC-MS/MS 分析，观察到的色谱图显示甲醇提取物中存在 61 种成分，鉴定了 59 种新的植物成分，这些成分之前没有报告为 N. cadamba 的任何部分的成分。GC-MS/MS 检测到的植物成分通过 iGEMDOCK 软件针对 Aβ（PDB ID：2LMN）和 ACHE（PDB ID：3LII），并与标准已知的加兰他敏和姜黄素抑制剂进行比较。对接分析结合能由 Discovery studio visulaizer 确定和验证。通过 admetSAR 门户网站的计算机模拟模型分析了两种抑制试验前 5 名最佳码头能量化合物，以确定肠道吸收、血脑屏障渗透、致癌性和急性口服毒性的参数。从那十七烷酸，16-甲基-，甲酯；β-谷甾醇乙酸酯和十八烷酸、2-羟基-甲酯抑制剂被鉴定出来。此外，通过 LigPlot 分析检测到每个目标分子相互作用的前导成功化合物。根据这项研究，这三种化合物比标准化合物更能治疗 AD。然而，单个化合物的分离将