摘 要烷基间苯二酚（Alkylresorcinols, ARs）是1,3-间苯二酚苯环5位被含奇数个碳原子的烷基链取代的一类衍生物的总称。ARs能够有效抑制α-葡萄糖苷酶的活性，但其抑制机理尚未可知。分子对接是研究酶抑制剂分子作用机制的有效手段。本实验分别选取（1）侧链长度不同（2）侧链饱和度不同（3）苯环取代基不同的3组ARs作为配体。采用Discovery Studio2。1进行 ARs与α-葡萄糖苷酶分子的柔性对接，初步探讨ARs与α-葡萄糖苷酶作用的分子机制。结果表明：（1）饱和烷基侧链的ARs，随着烷基链长度的增加，其与酶分子作用的氢键数目先增多后减少，键长先减少后增加，C19:0的作用力最强；不饱和烷基侧链的ARs，随着链长的增加，氢键作用力先减弱后增强，C19:2作用力最弱。（2）不饱和烷基侧链的ARs（C15:n），随着烷基侧链不饱和度的增加，其与酶分子作用的氢键数目先增多后减少，键长先减少后增加，C15:2作用力最强。（3）改变C15:1苯环取代基，随着疏水性的增加，ARs与α-葡萄糖苷酶的结合作用先减弱后增强；改变C15:3苯环取代基，随着疏水性的增加，ARs与α-葡萄糖苷酶的结合作用先增强后减弱。87211

毕业论文关键词：α-葡萄糖苷酶 ；烷基间苯二酚；柔性对接；分子机理

Abstract Alkylresorcinol(ARs) is a special type of phenolic lipids, a class of derivatives by an odd number of carbon atoms substituting fifth position of 1,3-resorcinol benzene ring。 ARs can inhibit enzyme activity of α-glucosidase effectively。 However, their molecular mechanism remains unclear so far。 Molecular docking is a effective method to study the molecular mechanism of enzyme inhibitor。 Three group ARs were selected as ligands。they were (1) different length of side chain (2) different unsaturation of side chain (3) different benzene ring substituent, respectively。 Discovery Studio 2。1 was used to conduct ARs and α-glucosidase with flexible docking method, which could preliminarily explore the molecular mechanism between α-glucosidase and ARs。 The results showed that (1) saturated ARs, with the length of side chain increasing, the number of hydrogen bond first increased and then decreased, the length of hydrogen bond first reduced and then increased, C19:0 was the most effective inhibitor; unsaturated ARs, with the length of side chain increasing, the effect of hydrogen bond first reduced and then increased, C19:2 was the weakest one。 (2) different unsaturation of ARs (C15:n), with the unsaturation of side chain increasing, the number of hydrogen bond first increased and then decreased, the length of hydrogen bond first reduced and then increased, C15:2 was the most effective one。(3) different benzene ring substituent of C15:1, with the increase of hydrophobic, the interaction between ARs and α-glucosidase first reduced and then increased。while different benzene ring substituent of C15:3, with the increase of hydrophobic , the interaction between ARs and α-glucosidase first increased and then decreased。

Keywords: α-glucosidase; alkylresorcinol; molecular docking; molecular mechanism

目  录

第一章 绪论 1

1。1引言 1

1。2 ARs 1

1。2。1谷物皮层中的ARs 1

1。2。2 ARs的生物活性 2

1。2。3 ARs作为全谷物生物标记的研究进展 4

1。2。4 ARs的生物合成 5

1。3 α-葡萄糖苷酶抑制剂 5

1。4分子对接 6