用于糖尿病护理的本土草药配方的生物勘探：体外、网络药理学和分子动力学研究。
Bioprospection of indigenous herbal formulations for diabetes care: in vitro, network pharmacology, and molecular dynamics studies.
作者信息
Ojo Oluwafemi Adeleke, Ogunlakin Akingbolabo Daniel, Ajayi-Odoko Omolola Adenike, Gyebi Gideon Ampoma, Ayokunle Damilare IyinKristi, Olanrewaju Adesoji Alani, Agbeye Oluwatobi Deborah, Ogunwale Emmanuel Tope, Adeyemi Oluyomi Stephen
机构信息
Research Centre for Integrative Physiology and Pharmacology, Institute of Biomedicine, University of Turku, Turku, Finland.
Phytomedicine, Molecular Toxicology, and Computational Biochemistry Research Group, Biochemistry Programme, Bowen University, Iwo, 232102, Nigeria.
出版信息
BMC Complement Med Ther. 2025 Jul 3;25(1):225. doi: 10.1186/s12906-025-04980-1.
BACKGROUND
Herbal formulations have garnered significant interest from researchers for their potential antidiabetic effects. However, scientific validation of their efficacy and understanding of their mechanisms of action have limited their use in modern medicine. Therefore, we investigated crude formulations consisting of vulgaris leaves, seeds, roots and for the management of type 2 diabetes mellitus (T2DM) by combining network pharmacology with experimental verification.
METHODS
We screened 11 active ingredients and 3238 corresponding targets from biological databases. Additionally, the stability of the top-ranked poses and positive compounds linked to DPP-IV, α-amylase, and α-glucosidase were evaluated via molecular dynamics.
RESULTS
Herbal formulations Formulations A and B exhibited notable inhibitory activity against the α-amylase enzyme, with IC values of 113.325. ± 6.627 and 170.704 ± 5.658 µg/mL, respectively, compared with that of acarbose (IC = 27.704 ± 0.270 µg/mL). Notably, Formulation B (IC = 15.035 ± 4.582 µg/mL) exhibited greater inhibitory activity than both Formulation A (IC = 271.835 ± 5.601 µg/mL) and the standard acarbose (IC = 17.389 ± 0.436 µg/mL). In addition, both Forms A (IC = 150.953 ± 23.127 µg/mL) and B (IC = 194.706 ± 37.776 µg/mL) showed notable inhibitory activity against DPP-IV compared with the standard evogliptin (IC = 86.534 ± 6.043 µg/mL). Furthermore, neither crude formulation exhibited cellular toxicity in human foreskin fibroblasts, with IC values for formulation A (1949 µg/mL) being lower than those for formulation B (7580 µg/mL). On the basis of our findings, the main active components, namely, quercetrin, rutin, and myricetin, exhibit strong binding affinities and stability for DPP-IV, α-amylase, and α-glucosidase. According to the results of the GO and KEGG analyses, the use of crude formulations to treat T2D may affect various pathways, including the EGFR and PI3K/Akt pathways.
CONCLUSION
These results provide a scientific and experimental foundation for the use of these particular plants for the treatment of T2D.
SUPPLEMENTARY INFORMATION
The online version contains supplementary material available at 10.1186/s12906-025-04980-1.
背景
草药配方因其潜在的抗糖尿病作用而引起了研究人员的极大兴趣。然而，其功效的科学验证及其作用机制的理解限制了它们在现代医学中的应用。因此，我们通过网络药理学与实验验证相结合的方法，研究了由寻常叶、种子、根组成的粗提物配方用于治疗2型糖尿病（T2DM）的效果。
方法
我们从生物数据库中筛选了11种活性成分和3238个相应靶点。此外，通过分子动力学评估了与DPP-IV、α-淀粉酶和α-葡萄糖苷酶相关的排名靠前的构象和阳性化合物的稳定性。
结果
草药配方A和B对α-淀粉酶表现出显著的抑制活性，IC值分别为113.325±6.627和170.704±5.658μg/mL，与阿卡波糖（IC = 27.704±0.270μg/mL）相比。值得注意的是，配方B（IC = 15.035±4.582μg/mL）表现出比配方A（IC = 271.835±5.601μg/mL）和标准阿卡波糖（IC = 17.389±0.436μg/mL）更强的抑制活性。此外，与标准依格列净（IC = 86.534±6.043μg/mL）相比，配方A（IC = 150.953±23.127μg/mL）和B（IC = 194.706±37.776μg/mL）对DPP-IV均表现出显著的抑制活性。此外，两种粗提物配方在人包皮成纤维细胞中均未表现出细胞毒性，配方A的IC值（1949μg/mL）低于配方B（7580μg/mL）。根据我们的研究结果，主要活性成分槲皮苷、芦丁和杨梅素对DPP-IV、α-淀粉酶和α-葡萄糖苷酶表现出很强的结合亲和力和稳定性。根据GO和KEGG分析结果，使用粗提物配方治疗T2D可能会影响包括EGFR和PI3K/Akt途径在内的各种途径。
结论
这些结果为使用这些特定植物治疗T2D提供了科学和实验依据。
补充信息
在线版本包含可在10.1186/s12906-025-04980-1获取的补充材料。
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