Barringtonia acutangula (L.) Gaertn, Garcinia indica (Thouars) Choisy, and Feronia limonia (L.) Swingle is widely utilized in traditional folk medicine against diabetes, obesity, and metabolic syndrome but lacks the evidence of compound-protein interaction for the treatment. Phytocompounds were retrieved from herbs databases and public repositories. Probable protein targets were predicted using BindingDB (p ≥ 0.7). The pathways modulated by compounds were analyzed using the STRING and KEGG pathways. The compound-protein-pathway network was constructed using Cytoscape v3.6.1. Druglikeness was predicted by Molsoft. Docking was performed by AutoDock vina by PyRx 0.8v. Among three plants, eleven triterpene saponins from B. acutangula showed druggable characteristics and identified to inhibit the 11β-hydroxysteroid dehydrogenase type 1 (11β-HSD1/HSD11B1) as a key protein target and also inhibit/modulate other 27 protein molecules involved in the 3 major pathways i.e. Metabolic syndrome, cGMP-PKG signaling, and insulin resistance pathways and also these compounds showed interactions with the active site amino acid residues of 11β-HSD1. Among eleven compounds Barringtogenol B scored the highest binding affinity by forming a hydrogen bond with Ile218 active site residue of 11β-HSD1. Triterpene saponins contained in B. acutangula bark and seed inhibits 11Β-HSD1 and this multi-compound contained enriched fraction could be the potent treatment regimen for T2DM, obesity, and MetS.

中文翻译：

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产自Barringtonia acutangula（L.）Gaertn的三萜皂苷作为11β-HSD1的有效抑制剂，可用于治疗2型糖尿病，肥胖症和代谢综合征

Scutle被广泛用于抗糖尿病，肥胖和代谢综合症的传统民间医学中，但缺乏化合物-蛋白质相互作用的证据可用于治疗，但缺乏Barringtonia acutangula（L.）Gaertn，印度藤黄（Thouars）Choisy和Feronia limonia（L.） 。从草药数据库和公共资源库中提取了植物化合物。使用BindingDB预测了可能的蛋白质靶标（p≥0.7）。使用STRING和KEGG途径分析了化合物调节的途径。使用Cytoscape v3.6.1构建了复合蛋白途径网络。药物相似性是由Molsoft预测的。对接是通过AutoDock vina通过PyRx 0.8v进行的。在三株植物中，有11种来自B的三萜皂苷。acutangula显示出可治疗的特征，并被识别为抑制11β-羟类固醇脱氢酶1型（11β-HSD1/ HSD11B1）作为关键的蛋白质靶标，并且还抑制/调节了参与代谢综合征，cGMP-PKG信号传导这3个主要途径的其他27个蛋白质分子，胰岛素抵抗途径以及这些化合物也都与11β-HSD1的活性位点氨基酸残基相互作用。在11种化合物中，巴林妥诺酚B通过与11β-HSD1的Ile218活性位点残基形成氢键而获得最高的结合亲和力。Acutangula树皮和种子中所含的三萜皂苷可抑制11-HSD1，这种富含多组分的复合物可能是T2DM，肥胖症和MetS的有效治疗方案。