综合药理学和计算方法分析及其抗糖尿病潜力的植物化学成分。

Integrating Pharmacological and Computational Approaches for the Phytochemical Analysis of and Its Anti-Diabetic Potential.

机构信息

Department of Bioinformatics and Biotechnology, Government College University, Faisalabad 38000, Pakistan.

Department of Pharmacology and Toxicology, College of Pharmacy, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia.

出版信息

Molecules. 2022 Sep 5;27(17):5734. doi: 10.3390/molecules27175734.

Diabetes mellitus (DM) is a metabolic disease caused by improper insulin secretion leading to hyperglycemia. has excellent therapeutic properties due to its high levels of phytochemicals. The current research aimed to evaluate the anti-diabetic potential of plant's seeds and the top two phytochemicals (kaempferol and gallic acid) were selected for further analysis. These phytochemicals were selected via computational tools and evaluated for α-Glucosidase inhibitory activity via enzymatic assay. Gallic acid (IC 0.37 µM) and kaempferol (IC 0.87 µM) have shown a stronger α-glucosidase inhibitory capacity than acarbose (5.26 µM). In addition, these phytochemicals demonstrated the highest binding energy, hydrogen bonding, protein-ligand interaction and the best MD simulation results at 100 ns compared to acarbose. Furthermore, the ADMET properties of gallic acid and kaempferol also fulfilled the safety criteria. Thus, it was concluded that could potentially be used to treat DM. The potential bioactive molecules identified in this study (kaempferol and gallic acid) may be used as lead drugs against diabetes.

糖尿病（DM）是一种由胰岛素分泌不当引起的代谢性疾病，导致高血糖。因其含有丰富的植物化学物质，具有极好的治疗特性。本研究旨在评估植物种子的抗糖尿病潜力，选择了两种含量最高的植物化学物质（山柰酚和没食子酸）进行进一步分析。这些植物化学物质是通过计算工具选择的，并通过酶促测定法评估其对α-葡萄糖苷酶抑制活性。没食子酸（IC 0.37 µM）和山柰酚（IC 0.87 µM）对α-葡萄糖苷酶的抑制能力强于阿卡波糖（5.26 µM）。此外，与阿卡波糖相比，这些植物化学物质在 100 ns 时表现出最高的结合能、氢键、蛋白质-配体相互作用和最佳的 MD 模拟结果。此外，没食子酸和山柰酚的 ADMET 特性也符合安全性标准。因此，有可能被用于治疗 DM。本研究中鉴定的潜在生物活性分子（山柰酚和没食子酸）可能被用作抗糖尿病的先导药物。