基于分子对接技术的农药敏感乙酰胆碱酯酶的虚拟筛选

Virtual Screening of Acetylcholinesterase Sensitive to Pesticides Based on Molecular Docking

酶抑制法是最具前景的农药残留快速检测方法,但存在灵敏度和准确性方面的缺陷。新酶源的发掘和研究是酶抑制法发展的关键。通过同源建模及分子对接技术,对不同物种的乙酰胆碱酯酶与不同农药分子的敏感性进行了虚拟筛选,并分析了可能影响农药敏感性的关键氨基酸残基,为农药残留检测用酶的选择以及采用定点突变技术对酶进行改造的可行性提供科学依据。

Enzyme inhibition method is the most promising of rapid determination of pesticide residues, but with defective sensitivity and accuracy. The discovery and research of new enzymes are the key to the development of enzyme inhibition method. The paper finished the virtual screening of acetylcholinesterase sensitive to pesticides from different species, and analyzed the critical amino acid residues for the sensitivity to pesticides based on a new strategy of homology modeling and molecular docking technology. The result would provide scientific basis for choosing the enzymes in detection of pesticide residues and for carrying out molecule rational design of novel target enzymes using site-specific mutagenesis.