Picot Marie C N, Zengin Gokhan, Mollica Adriano, Stefanucci Azzurra, Carradori Simone, Mahomoodally Mohamad F
Department of Health Sciences, Faculty of Science, University of Mauritius, 230 Reduit. Mauritius.
Department of Biology, Science Faculty, Selcuk University, Campus, 42250 Konya. Turkey.
Med Chem. 2017;13(7):633-640. doi: 10.2174/1573406413666170307163929.
Mangiferin, was identified in the crude methanol extract, ethyl acetate, and n-butanol fractions of Aphloia theiformis (Vahl.) Benn.
This study aimed to analyze the plausible binding modes of mangiferin to key enzymes linked to diabetes type 2 (DT2), obesity, hypertension, Alzheimer's disease, and urolithiasis using molecular docking.
Crystallographic structures of α-amylase, α-glucosidase, glycogen phosphorylase (GP), pancreatic lipase, cholesterol esterase (CEase), angiotensin-I-converting enzyme (ACE), acetyl cholinesterase (AChE), and urease available on the Protein Databank database were docked to mangiferin using Gold 6.0 software.
We showed that mangiferin bound to all enzymes by π-π and hydrogen bonds mostly. Mangiferin was docked to both allosteric and orthosteric sites of α-glucosidase by π-π interactions. However, several hydrogen bonds were observed at the orthosteric position, suggesting a preference for this site. The docking of mangiferin on AChE with the catalytic pocket occupied by paraoxon could be attributed to π-π stacking involving amino acid residues, Trp341 and Trp124.
This study provided an insight of the molecular interaction of mangiferin with the studied enzymes and can be considered as a valuable tool for designing new drugs for better management of these diseases.
在锡兰莓（Aphloia theiformis (Vahl.) Benn.）的粗甲醇提取物、乙酸乙酯和正丁醇馏分中鉴定出了芒果苷。
本研究旨在通过分子对接分析芒果苷与2型糖尿病（DT2）、肥胖症、高血压、阿尔茨海默病和尿路结石相关关键酶的可能结合模式。
使用Gold 6.0软件将蛋白质数据库中可得的α-淀粉酶、α-葡萄糖苷酶、糖原磷酸化酶（GP）、胰脂肪酶、胆固醇酯酶（CEase）、血管紧张素I转换酶（ACE）、乙酰胆碱酯酶（AChE）和脲酶的晶体结构与芒果苷进行对接。
我们发现芒果苷主要通过π-π键和氢键与所有酶结合。芒果苷通过π-π相互作用与α-葡萄糖苷酶的变构位点和正构位点均发生对接。然而，在正构位置观察到了几个氢键，表明对该位点有偏好。芒果苷在对氧磷占据催化口袋的情况下与AChE对接，这可能归因于涉及氨基酸残基Trp341和Trp124的π-π堆积。
本研究提供了芒果苷与所研究酶分子相互作用的见解，可被视为设计更好管理这些疾病的新药的有价值工具。
