分子对接法研究9-羟基菲(9-hydroxyphenanthrene;phenanthrol)与 α-葡萄糖苷酶相互作用
首发时间:2021-03-31
摘要:多环芳烃作为一种持久性有机污染物,其对人体具有致畸、致癌、致突等效应。α-葡萄糖苷酶为人体的主要酶类之一,能稳定人体内血糖含量。若多环芳烃与其结合可能对其造成影响,研究其相互作用意义重大。应用AutoDockTools-1.5.6软件进行分子对接法研究9-羟基菲(9-OHPhe)与α-葡萄糖苷酶的相互作用和PyMOL进一步分析。结果表明9-OHPhe与α-葡萄糖苷酶结合较强,9-OHPhe主要集中结合在中部位置,与α-葡萄糖苷酶产生相互作用的残基数目为7,结合方式主要为疏水作用力结合和氢键连接。氢键的形成将会影响 α-葡糖苷酶分子的二级结构并破坏酶的氢键结构网络,因此有很大可能降低酶的催化性能,抑制酶的活性。
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Molecular docking study on the interaction between 9-hydroxyphenanthrene and α - glucosidase
Abstract:As a kind of persistent organic pollutants, polycyclic aromatic hydrocarbons (PAHs) have teratogenic, carcinogenic and mutagenic effects on human body. α - glucosidase is one of the main enzymes in human body, which can stabilize the blood glucose content in human body. It is of great significance to study the interaction between PAHs and PAHs if their combination may affect them. The interaction between 9-ohphe and α - glucosidase was studied by molecular docking method using autodock tools-1.5.6 software, and PyMOL was further analyzed. The results showed that 9-ohphe was strongly bound to α - glucosidase, and 9-ohphe was mainly bound in the middle position. The number of residues interacting with α - glucosidase was 7, and the binding mode was mainly hydrophobic force binding and hydrogen bonding. The formation of hydrogen bond will affect the secondary structure of α - glucosidase and destroy the hydrogen bond structure network of α - glucosidase. Therefore, it is possible to reduce the catalytic performance of α - glucosidase and inhibit its activity.
Keywords: Analytical chemistry 9-hydroxyphenanthrene α - glucosidase Intermolecular interaction
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分子对接法研究9-羟基菲(9-hydroxyphenanthrene;phenanthrol)与 α-葡萄糖苷酶相互作用
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