阿司匹林与CDC25B/PTP1B酶的分子对接研究

Research on Molecular Docking Between Aspirin and CDC25B/PTP1B Enzyme

阿司匹林具有广谱的药理活性,其中抗糖尿病、抗癌活性被人们广泛关注。本文对阿司匹林和PTP1B/CDC25B酶进行了分子对接和分子静电势计算,结果显示,阿司匹林与PTP1B/CDC25B酶相互作用良好,结合稳固,通过氢键等相互作用进入酶的活性部位发挥抑制剂作用,具有潜在的抗糖尿病、抗癌活性;氢键的形成位置集中于阿司匹林羧基C=O的氧附近和乙酰基C=O的氧附近,其分子静电势分别为-1.95 eV和-1.73 eV。本实验结果为今后阿司匹林开发成为新的抗糖尿病、抗癌药物提供了理论依据。

Aspirin has a broad spectrum of pharmacological activities, among which anti-diabetic and anti-cancer activities have been widely concerned. In this paper, the molecular docking and molecular electrostatic potential calculations of aspirin and PTP1B/CDC25B enzymes are carried out. The results show that aspirin and PTP1B/CDC25B enzymes interact well, and the binding is stable, and they entered the active site of the enzyme through hydrogen bonding and other interactions to play an inhibitory role. The formation sites of hydrogen bonds are concentrated near the oxygen of the aspirin carboxyl group C=O and the oxygen near the acetyl group C=O, and the molecular electrostatic potentials are-1.95 eV and-1.73 eV, respectively.The results provides a theoretical basis for the development of aspirin as a new anti-diabetic and anti-cancer drug in the future.