背景和目的:阿尔茨海默病(Alzheimer\'sdisease,AD)是一种全球性的神经退行性疾病,有必要坚持不懈地寻求补救措施。本研究旨在提供一个全面的阐述,深入研究草药和植物化学物质的复杂机械作用。此外,我们通过分子对接评估了这些化合物抑制人类乙酰胆碱酯酶的潜力,为AD治疗提供了令人鼓舞的途径。材料和方法:我们的方法需要对姜黄素等植物化学物质进行系统的探索,gedunin,槲皮素,白藜芦醇,景天苷,Fisetin,和小檗碱,靶向它们作为人乙酰胆碱酯酶(AChE)抑制剂的能力,利用PubChem数据库。利用各种生物信息学技术来审查分子对接,ADMET(吸收,分布,新陈代谢,排泄,和毒性),并遵守Lipinski的5条规则。结果:结果显著强调了所有配体与AChE内的特定氨基酸残基的实质性结合亲和力。值得注意的是,与参考标准相比,gedunin表现出更好的结合亲和力(-8.7kcal/mol)。结论:这些结果强调了这7种化合物作为AD治疗中口服药物的可行候选物的潜力。值得注意的是,白藜芦醇和黄连素都表现出穿越血脑屏障(BBB)的能力,表明他们有能力瞄准中枢神经系统。因此,这七个分子被认为是口服药物,可能超过常规药物的功效,多奈哌齐,管理神经退行性疾病。
Background and Objectives: Alzheimer\'s disease (AD) stands as a pervasive neurodegenerative ailment of global concern, necessitating a relentless pursuit of remedies. This study aims to furnish a comprehensive exposition, delving into the intricate mechanistic actions of medicinal herbs and phytochemicals. Furthermore, we assess the potential of these compounds in inhibiting human acetylcholinesterase through molecular docking, presenting encouraging avenues for AD therapeutics. Materials and Methods: Our approach entailed a systematic exploration of phytochemicals like curcumin, gedunin, quercetin, resveratrol, nobiletin, fisetin, and berberine, targeting their capability as human acetylcholinesterase (AChE) inhibitors, leveraging the PubChem database. Diverse bioinformatics techniques were harnessed to scrutinize molecular docking, ADMET (absorption, distribution, metabolism, excretion, and toxicity), and adherence to Lipinski\'s rule of five. Results: Results notably underscored the substantial binding affinities of all ligands with specific amino acid residues within AChE. Remarkably, gedunin exhibited a superior binding affinity (-8.7 kcal/mol) compared to the reference standard. Conclusions: These outcomes accentuate the potential of these seven compounds as viable candidates for oral medication in AD treatment. Notably, both resveratrol and berberine demonstrated the capacity to traverse the blood-brain barrier (BBB), signaling their aptitude for central nervous system targeting. Consequently, these seven molecules are considered orally druggable, potentially surpassing the efficacy of the conventional drug, donepezil, in managing neurodegenerative disorders.