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新型α-葡萄糖苷、抗糖化剂的发现以及从……中分离出的2-(3,4-二羟基苯基)-7,8-二羟基-3-甲氧基-4H-色原酮-4-酮的计算机模拟研究

Discovery of new α-glucosides, antiglycation agent, and in silico study of 2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-3-methoxy-4H-chromen-4-one isolated from .

作者信息

Abu-Izneid Tareq, Rauf Abdur, Akram Zuneera, Naz Saima, Wadood Abdul, Muhammad Naveed, Hayat Chandni, Al-Awthan Yahya S, Bahattab Omar S

机构信息

Pharmaceutical Sciences Program, College of Pharmacy, Al Ain University, Al Ain, 64141, United Arab Emirates.

Department of Chemistry, University of Swabi, Swabi, Anbar, Khyber Pakhtunkhwa, Pakistan.

出版信息

Heliyon. 2024 Mar 5;10(5):e27298. doi: 10.1016/j.heliyon.2024.e27298. eCollection 2024 Mar 15.

Abstract

is locally practiced for treating diabetes, pain, inflammation, and erectile dysfunction. Therefore, the current studies subjected the crude extract/fractions and the isolated compound (2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-3-methoxy-4H-chromen-4-one) to α-glucosidase inhibitor and anti-glycation activities. The development of long-term complications associated with diabetes is primarily caused by chronic hyperglycemia. Regarding α-glucosidase, the most significant inhibitory effect was observed with compound (93.09%), followed by the methanolic extract (80.87%) with IC50 values of 45.86 and 86.32 μM. The maximum anti-glycation potential was shown by an isolated compound followed by methanolic extract with effect inhibition of 90.12 and 72.09, respectively. Compound is expected to have the highest gastrointestinal absorption rate, with a predicted absorption rate of 86.156%. This indicates oral suitability. The compound is expected to have no harmful effects on the liver. In addition, our docking results suggest that alpha-glucosidase and isolated compounds showed strong interaction with ILE821, GLN900, and ALA901 residues, along with a -11.95 docking score.

摘要

在当地用于治疗糖尿病、疼痛、炎症和勃起功能障碍。因此,当前的研究对粗提物/馏分和分离出的化合物(2-(3,4-二羟基苯基)-7,8-二羟基-3-甲氧基-4H-色烯-4-酮)进行了α-葡萄糖苷酶抑制和抗糖基化活性测试。与糖尿病相关的长期并发症的发展主要由慢性高血糖引起。关于α-葡萄糖苷酶,化合物表现出最显著的抑制作用(93.09%),其次是甲醇提取物(80.87%),IC50值分别为45.86和86.32 μM。分离出的化合物表现出最大的抗糖基化潜力,其次是甲醇提取物,抑制效果分别为90.12和72.09。化合物预计具有最高的胃肠道吸收率,预测吸收率为86.156%。这表明其适合口服。化合物预计对肝脏无有害影响。此外,我们的对接结果表明,α-葡萄糖苷酶和分离出的化合物与ILE821、GLN900和ALA901残基表现出强烈相互作用,对接分数为-11.95。

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