Damayanti Dini Sri, Utomo Didik Huswo, Kusuma Chandra
Faculty of Medicine, Brawijaya University, Malang, East Java, Indonesia.
Department of Biology, Faculty of Mathematics and Natural Sciences, Brawijaya University, Malang, East Java, Indonesia.
In Silico Pharmacol. 2016 Dec;5(1):3. doi: 10.1007/s40203-017-0023-3. Epub 2017 Jun 26.
FOXO1 protein inactivation in the nucleus is one of targets for the treatment of diabetes mellitus. Annona muricata leaves contain flavonoid and phenolic compound alkaloids that were known to be able to increase pancreatic β cell proliferation in animal experiment. This research aimed to predict the active compound ability of the Annona muricata leaves to bind and inhibit FOXO1 protein through in silico study. Analysis of molecular docking was performed by using Autodock Vina PyRx. this research proved that anonaine, rutin, muricatocin a, isolaureline, xylopine, and kaempferol 3-O-rutinoside had an equal or smaller free binding energy compared to the control compound. Rutin and Muricatocin A had the same binding ability toward 66% amino acid residues, compared to control compound with hydrogen bond type, while xylopine, anonaine, isolaureline, kaempferol 3-O-rutinoside had a similar binding ability towards 33% amino acid residues compared to control compound with hydrogen bond type.
细胞核中FOXO1蛋白失活是糖尿病治疗的靶点之一。番荔枝叶含有黄酮类和酚类化合物生物碱，在动物实验中已知其能够增加胰腺β细胞增殖。本研究旨在通过计算机模拟研究预测番荔枝叶活性化合物结合并抑制FOXO1蛋白的能力。使用Autodock Vina PyRx进行分子对接分析。本研究证明，与对照化合物相比，番荔枝碱、芦丁、番荔枝毒素A、异去甲乌药碱、木番荔枝碱和山柰酚3-O-芸香糖苷具有相等或更小的自由结合能。与具有氢键类型的对照化合物相比，芦丁和番荔枝毒素A对66%的氨基酸残基具有相同的结合能力；而与具有氢键类型的对照化合物相比，木番荔枝碱、番荔枝碱、异去甲乌药碱、山柰酚3-O-芸香糖苷对33%的氨基酸残基具有相似的结合能力。
