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Nano-ellagic acid: inhibitory actions on aldose reductase and α-glucosidase in secondary complications of diabetes, strengthened by in silico docking studies
3 Biotech ( IF 2.8 ) Pub Date : 2020-09-17 , DOI: 10.1007/s13205-020-02411-1
Saritha Marella 1 , Kanipakam Hema 2 , Syed Shameer 1 , T N V K V Prasad 1
Affiliation  

Increased blood sugar levels in prolonged diabetes lead to secondary complications such as retinopathy, neuropathy, and nephropathy, which gradually end in death. Synthesis of nano-phytomedicines from active phytoconstituents for novel emerging applications in the field of pharmaceuticals is of huge interest among researchers. In the present investigation, encapsulated ellagic acid (NEA) was synthesized at four different concentrations (0.2%, 0.3%, 0.4%, 0.5%) using ZnO nanoparticles as encapsulating agent. The surface morphology (fiber-like structures) of the nanoparticles were determined by scanning electron microscopy (SEM) and particle size (161–297 nm) and zeta potential (− 54.9–38.4 mV) were determined by dynamic light scattering technique. Further, the α-glucosidase and aldose reductase enzymes were significantly inhibited by the 0.4% of NEA compared to the other concentrations which strengthened our studies in overcoming the secondary complications of diabetes. The interaction analysis between ellagic acid and insulin receptor found Hit 1 among 10 executed ∆G score and energy of − 5.76, − 4.63 kcal/mol and formed polar bond with Arg 113 with − 1.175 Å distance. The residues Arg115, Lys116, Phe118, Ile115, Arg1131, Arg1155, Ile1157, Lys1165 and Phe1186 were found in ligand–protein interactions. ADME/T analysis of hit 1 was within the acceptable range without any toxic functional groups, providing a framework for developing novel therapeutics.



中文翻译:

纳米鞣花酸:通过计算机对接研究加强对醛糖还原酶和α-葡萄糖苷酶在糖尿病继发性并发症中的抑制作用

长期糖尿病患者的血糖水平升高会导致继发性并发症,如视网膜病变、神经病变和肾病,这些并发症逐渐以死亡告终。研究人员对从活性植物成分合成纳米植物药物用于制药领域的新兴应用产生了巨大的兴趣。在本研究中,使用 ZnO 纳米颗粒作为包封剂合成了四种不同浓度(0.2%、0.3%、0.4%、0.5%)的包封鞣花酸 (NEA)。纳米颗粒的表面形态(纤维状结构)通过扫描电子显微镜(SEM)确定,粒径(161-297 nm)和 zeta 电位(- 54.9-38.4 mV)通过动态光散射技术确定。此外,α-葡萄糖苷酶和醛糖还原酶被 0 显着抑制。与其他浓度相比,4% 的 NEA 加强了我们在克服糖尿病继发性并发症方面的研究。鞣花酸和胰岛素受体之间的相互作用分析发现,10 个执行的 ΔG 评分中的 Hit 1 和能量为 - 5.76, - 4.63 kcal/mol,并与 Arg 113 形成极性键,距离为 - 1.175 Å。在配体-蛋白质相互作用中发现了残基 Arg115、Lys116、Phe118、Ile115、Arg1131、Arg1155、Ile1157、Lys1165 和 Phe1186。命中 1 的 ADME/T 分析在可接受的范围内,没有任何有毒官能团,为开发新疗法提供了框架。鞣花酸和胰岛素受体之间的相互作用分析发现,10 个执行的 ΔG 评分中的 Hit 1 和能量为 - 5.76, - 4.63 kcal/mol,并与 Arg 113 形成极性键,距离为 - 1.175 Å。在配体-蛋白质相互作用中发现了残基 Arg115、Lys116、Phe118、Ile115、Arg1131、Arg1155、Ile1157、Lys1165 和 Phe1186。命中 1 的 ADME/T 分析在可接受的范围内,没有任何有毒官能团,为开发新疗法提供了框架。鞣花酸和胰岛素受体之间的相互作用分析发现,10 个执行的 ΔG 评分中的 Hit 1 和能量为 - 5.76, - 4.63 kcal/mol,并与 Arg 113 形成极性键,距离为 - 1.175 Å。在配体-蛋白质相互作用中发现了残基 Arg115、Lys116、Phe118、Ile115、Arg1131、Arg1155、Ile1157、Lys1165 和 Phe1186。命中 1 的 ADME/T 分析在可接受的范围内,没有任何有毒官能团,为开发新疗法提供了框架。

更新日期:2020-09-17
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