Background: Diabetes mellitus (DM) is characterized by elevated blood glucose levels either due to insufficient insulin production, defective insulin action, or both. It affects nearly 537 million individuals worldwide. Pharmacological treatment involves the use of oral antidiabetic agents as mono or combination therapy that effectively aids in controlling hyperglycemia. Despite providing therapeutic benefits, these medications limit their use owing to adverse side effects. Certain natural products, including essential oils, have promising anti-diabetic properties. Objective: The present study explores the effectiveness of two polyherbal oils and their compound towards the treatment of DM based on an In-silico approach to drug investigations Methods:Compounds present in the polyherbal oil formulation were identified using GCMS/ MS analysis. Selected compounds undergo molecular docking with the receptor, and proteins play an important role in DM. The potential compounds showing higher interactions than the known inhibitors or inducers were evaluated using molecular dynamic simulations RMSD value Results: The compounds identified through GC-MS analysis possess anti-diabetic and antiinflammatory properties. With the aid of in silico prediction methods, compounds such as geraniol, cinnamaldehyde, anethole, caryophyllene, terpinyl acetate, cymene, linalool, menthol, Phenol,2-methoxy-3-(2-propenyl), and 2,6- octadienal,3,7-dimethyl were identified as strong binders of GLUT4 and insulin receptor proteins. Geraniol and Phenol,2-methoxy-3-(2-propenyl) interaction with GLUT4 were of particular importance owing to their conformational stability Conclusion: Our data suggest an agonistic effect of compounds on target proteins aiding in enhanced insulin activity and could serve as a potential anti-diabetic agent.

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多草药油作为抗糖尿病疗法的计算机评估

背景：糖尿病 (DM) 的特点是血糖水平升高，这可能是由于胰岛素生成不足、胰岛素作用缺陷或两者兼而有之。它影响着全球近 5.37 亿人。药物治疗涉及使用口服抗糖尿病药作为单一或联合疗法，有效帮助控制高血糖。尽管提供了治疗益处，但这些药物由于不良副作用而限制了它们的使用。某些天然产品，包括精油，具有良好的抗糖尿病特性。目的：本研究基于计算机模拟药物研究方法，探讨两种复方精油及其化合物治疗 DM 的有效性。方法：使用 GCMS/MS 分析鉴定复方精油配方中存在的化合物。选定的化合物与受体进行分子对接，蛋白质在 DM 中发挥重要作用。使用分子动力学模拟 RMSD 值评估显示出比已知抑制剂或诱导剂更高相互作用的潜在化合物。 结果：通过 GC-MS 分析鉴定的化合物具有抗糖尿病和抗炎特性。借助计算机预测方法，香叶醇、肉桂醛、茴香脑、石竹烯、乙酸萜品酯、伞花烃、芳樟醇、薄荷醇、苯酚、2-甲氧基-3-(2-丙烯基)和2,6-辛二醛等化合物， 3,7-二甲基被鉴定为 GLUT4 和胰岛素受体蛋白的强结合剂。香叶醇和苯酚，2-甲氧基-3-(2-丙烯基) 与 GLUT4 的相互作用由于其构象稳定性而特别重要 结论：我们的数据表明化合物对靶蛋白具有激动作用，有助于增强胰岛素活性，并可作为潜在的抗糖尿病剂。