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印度尼西亚亚齐先达县巴南克岛菝葜根茎(Tacca tubers () from Banyak Island, Aceh Singkil Regency, Indonesia)作为降胆固醇药物的计算机模拟和体外分析。

In Silico and In Vitro Analysis of Tacca Tubers () from Banyak Island, Aceh Singkil Regency, Indonesia, as Antihypercholesterolemia Agents.

机构信息

Graduate School of Mathematics and Applied Sciences, Universitas Syiah Kuala, Banda Aceh 23111, Indonesia.

Department of Nutrition, Health Polytechnic of Aceh Ministry of Health, Aceh Besar 23241, Indonesia.

出版信息

Molecules. 2022 Dec 6;27(23):8605. doi: 10.3390/molecules27238605.

Abstract

() contain a number of active compounds such as flavonoids, tannins, phenolics, steroids, and alkaloids. The active compounds from plants have been shown to reduce the risk of cardiovascular disease by lowering cholesterol levels by inhibiting the enzyme 3-hydroxy-3-methylglutaryl-coenzym A (HMG-CoA) reductase activity. This study aims to investigate the potential active compounds in the ethanolic extract of Tacca tubers () from the Banyak Islands, Aceh Singkil Regency, Aceh Province both in vitro and in silico. Tacca tubers contain secondary metabolites including flavonoids, phenolics, tannins, steroids and saponins, according to phytochemical screening. In vitro investigation of ethanolic extract of Tacca tuber revealed inhibitory activity of HMG Co-A reductase with an IC value of 4.92 ppm. Based on the in silico study, active compound from the extract, namely Stigmasterol with the highest binding affinities with HMG Co-A reductase (-7.2 kcal/mol). As a comparison, the inhibition of HMG Co-A reductase activity by simvastatin with an IC 4.62 ppm and binding affinity -8.0 Kcal/mol. Our findings suggest that the ethanolic extract of Tacca tuber (T. leontopetaloides) from Banyak Islands, Aceh Province has the potential to inhibit the activity of HMG Co-A reductase.

摘要

() 含有许多具有生物活性的化合物,如类黄酮、单宁、酚类、甾体和生物碱。植物中的活性化合物已被证明通过抑制 3-羟-3-甲基戊二酰辅酶 A(HMG-CoA)还原酶的活性来降低胆固醇水平,从而降低心血管疾病的风险。本研究旨在从亚齐省辛基县万鸦老群岛的塔卡块茎 () 中提取具有潜在生物活性的化合物,分别进行体外和计算机模拟研究。根据植物化学筛选,塔卡块茎含有包括类黄酮、酚类、单宁、甾体和皂苷在内的次生代谢物。塔卡块茎乙醇提取物的体外研究显示出对 HMG Co-A 还原酶的抑制活性,IC 值为 4.92 ppm。根据计算机模拟研究,从提取物中分离出的活性化合物麦角甾醇与 HMG Co-A 还原酶的结合亲和力最高(-7.2 kcal/mol)。作为比较,辛伐他汀抑制 HMG Co-A 还原酶活性的 IC 值为 4.62 ppm,结合亲和力为-8.0 Kcal/mol。我们的研究结果表明,来自亚齐省万鸦老群岛的塔卡块茎(T. leontopetaloides)的乙醇提取物具有抑制 HMG Co-A 还原酶活性的潜力。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8f2d/9737010/8ea86574637f/molecules-27-08605-g001.jpg

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