Acetylcholinesterase inhibition studies of alkaloid components from Crinum asiaticum var. sinicum: in vitro assessments by molecular docking and molecular dynamics simulations

IF 1.3 3区 医学 Q3 CHEMISTRY, APPLIED
Ngo Viet Duc , Vu Thi Trang , Hoang Le Tuan Anh , Le Ba Vinh , Nguyen Viet Phong , Tran Quang Thuan , Ngo Van Hieu , Nguyen Tien Dat , Le Van Nhan , Do Thanh Tuan , Le Tuan Anh , Do Thi Thao , Bui Huu Tai , Nguyen Cao Cuong , Le Quynh Lien , Seo Young Yang
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Abstract

Alkaloids are among the most important and best-known secondary metabolites as sources of new drugs from medicinal plants and marine organisms. A phytochemical investigation of the whole plant of Crinum asiaticum var. sinicum resulted in the isolation of seven alkaloids (17), including one new dimeric compound, bis-(-)-8-demethylmaritidine (1). Their structures were elucidated using NMR and HR-ESI-MS. The absolute configuration of new compound 1 was established by circular dichroism spectroscopy. All isolated compounds were evaluated for their inhibitory effects on acetylcholinesterase (AChE) activity in vitro. Among them, compound 1 exhibited the most potent AChE inhibition. Moreover, molecular docking and molecular dynamics simulations were carried out for the most active compound to investigate their binding interactions and dynamics behavior of the AChE protein-ligand complex. Therefore, compound 1 may be a potential candidate for effectively treating Alzheimer’s disease.

积雪草生物碱成分的乙酰胆碱酯酶抑制研究:分子对接和分子动力学模拟的体外评估。
生物碱是药用植物和海洋生物中最重要和最知名的次生代谢产物,是新药的来源。对积雪草全株进行了植物化学研究,分离出7种生物碱(1-7),其中包括一种新的二聚体化合物,双-(-)-8-去甲基玛丽替丁(1)。用NMR和HR-ESI-MS鉴定了它们的结构。用圆二色谱法确定了新化合物1的绝对构型。所有分离的化合物都在体外评估了它们对乙酰胆碱酯酶(AChE)活性的抑制作用。其中,化合物1表现出最有效的AChE抑制作用。此外,对最具活性的化合物进行了分子对接和分子动力学模拟,以研究它们的结合相互作用和AChE蛋白-配体复合物的动力学行为。因此,化合物1可能是有效治疗阿尔茨海默病的潜在候选物。
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来源期刊
CiteScore
3.20
自引率
5.90%
发文量
47
审稿时长
2.3 months
期刊介绍: The Journal of Asian Natural Products Research (JANPR) publishes chemical and pharmaceutical studies in the English language in the field of natural product research on Asian ethnic medicine. The journal publishes work from scientists in Asian countries, e.g. China, Japan, Korea and India, including contributions from other countries concerning natural products of Asia. The journal is chemistry-orientated. Major fields covered are: isolation and structural elucidation of natural constituents (including those for non-medical uses), synthesis and transformation (including biosynthesis and biotransformation) of natural products, pharmacognosy, and allied topics. Biological evaluation of crude extracts are acceptable only as supporting data for pure isolates with well-characterized structures. All published research articles in this journal have undergone rigorous peer review, based on initial editor screening and anonymized refereeing by at least two expert referees.
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