Department of Chemistry, Faculty of Science, Universiti Putra Malaysia, 43400 UPM Serdang, Selangor, Malaysia.
Laboratory of Natural Product, Institute of Bioscience, Universiti Putra Malaysia, 43400 UPM, Serdang, Selangor, Malaysia.
Biomed Res Int. 2019 May 29;2019:7603125. doi: 10.1155/2019/7603125. eCollection 2019.
L. (Rubiaceae) is a climber which is widely distributed in Asian countries including Malaysia. The plant is traditionally used to treat various diseases including diabetes. This study is to evaluate the enzymatic inhibition activity of twigs extracts and to identify the metabolites responsible for the bioactivity by gas chromatography-mass spectrometry (GC-MS) metabolomics profiling. Three different twig extracts, namely, hexane (PFH), chloroform (PFC), and methanol (PFM), were submerged for their -amylase and -glucosidase inhibition potential in 5 replicates for each. Results obtained from the loading column scatter plot of orthogonal partial least square (OPLS) model revealed the presence of 12 bioactive compounds, namely, dl--tocopherol, n-hexadecanoic acid, 2-hexyl-1-decanol, stigmastanol, 2-nonadecanone, cholest-8(14)-en-3-ol, 4,4-dimethyl-, (3,5)-, stigmast-4-en-3-one, stigmasterol, 1-ethyl-1-tetradecyloxy-1-silacyclohexane, ɣ-sitosterol, stigmast-7-en-3-ol, (3,5,24S)-, and -monostearin. molecular docking was carried out using the crystal structure -amylase (PDB ID: 4W93) and -glucosidase (PDB ID: 3WY1). -Amylase-n-hexadecanoic acid exhibited the lowest binding energy of -2.28 kcal/mol with two hydrogen bonds residue, namely, LYS178 and TYR174, along with hydrophobic interactions involving PRO140, TRP134, SER132, ASP135, and LYS172. The binding interactions of -glucosidase-n-hexadecanoic acid complex ligand also showed the lowest binding energy among 5 major compounds with the energy value of -4.04 kcal/mol. The complex consists of one hydrogen bond interacting residue, ARG437, and hydrophobic interactions with ALA444, ASP141, GLN438, GLU432, GLY374, LEU373, LEU433, LYS352, PRO347, THR445, HIS348, and PRO351. The study provides informative data on the potential antidiabetic inhibitors identified in twigs, indicating the plant has the therapeutic effect properties to manage diabetes.
该研究评估了树枝提取物的酶抑制活性，并通过气相色谱-质谱联用（GC-MS）代谢组学分析鉴定负责生物活性的代谢产物。将三种不同的树枝提取物（己烷（PFH）、氯仿（PFC）和甲醇（PFM））分别在 5 个重复中浸泡，以评估其对 -淀粉酶和 -葡萄糖苷酶的抑制潜力。正交偏最小二乘法（OPLS）模型的加载柱散点图结果显示，存在 12 种生物活性化合物，分别为 dl--生育酚、正十六烷酸、2-己基-1-癸醇、豆甾醇、2-十九烷酮、胆甾-8(14)-烯-3-醇、4,4-二甲基-、（3,5）-、豆甾-4-烯-3-酮、豆甾醇、1-乙基-1-十四烷氧基-1-硅杂环己烷、γ-谷甾醇、豆甾-7-烯-3-醇、（3,5,24S）-和 -硬脂酸单酯。使用 -淀粉酶（PDB ID：4W93）和 -葡萄糖苷酶（PDB ID：3WY1）的晶体结构进行分子对接。-淀粉酶-正十六烷酸表现出最低的结合能为-2.28 kcal/mol，有两个氢键残基，即 LYS178 和 TYR174，以及涉及 PRO140、TRP134、SER132、ASP135 和 LYS172 的疏水性相互作用。-葡萄糖苷酶-正十六烷酸复合物配体的结合相互作用也显示出 5 种主要化合物中最低的结合能，能量值为-4.04 kcal/mol。复合物由一个氢键相互作用残基 ARG437 和与 ALA444、ASP141、GLN438、GLU432、GLY374、LEU373、LEU433、LYS352、PRO347、THR445、HIS348 和 PRO351 的疏水性相互作用组成。该研究提供了有关在树枝中发现的潜在抗糖尿病抑制剂的信息数据，表明该植物具有治疗糖尿病的功效。
