评估复方草药油作为抗糖尿病治疗药物。

Assessment of Polyherbal Oils as Anti-diabetic Therapeutics.

机构信息

Department of Research, Development and Innovation, God's Own Store LLP, New Delhi, 110065, India.

Deptartment of Pharmacology, All India Institute of Medical Sciences, New Delhi, 110029, India.

出版信息

Curr Comput Aided Drug Des. 2024;20(5):673-684. doi: 10.2174/0115734099267172231012070353.

DOI:10.2174/0115734099267172231012070353

PMID:37873913

Abstract

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 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 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.

摘要

背景

糖尿病（DM）的特征是血糖水平升高，这要么是由于胰岛素产生不足、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。药物治疗包括使用口服抗糖尿病药物作为单一或联合治疗，这有效地有助于控制高血糖。尽管这些药物提供了治疗益处，但由于不良反应，限制了它们的使用。某些天然产物，包括精油，具有有前途的抗糖尿病特性。

目的

本研究基于药物研究方法，探讨了两种复方草药油及其化合物治疗糖尿病的效果。

方法

使用 GCMS/MS 分析鉴定复方草药油制剂中的化合物。选择的化合物与受体进行分子对接，而蛋白质在糖尿病中起着重要作用。使用分子动力学模拟 RMSD 值评估与已知抑制剂或诱导剂相比具有更高相互作用的潜在化合物。

结果

通过 GC-MS 分析鉴定出的化合物具有抗糖尿病和抗炎特性。借助预测方法，鉴定出了橙花醇、肉桂醛、茴香脑、丁香烯、乙酸松油酯、柠檬烯、芳樟醇、薄荷醇、苯酚、2-甲氧基-3-(2-丙烯基)和 2,6-辛二烯醛、3,7-二甲基等化合物，它们是 GLUT4 和胰岛素受体蛋白的强结合物。橙花醇和 Phenol,2-methoxy-3-(2-propenyl)与 GLUT4 的相互作用尤为重要，因为它们的构象稳定性。