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细胞色素P450(以下简称CYP)与昆虫的抗药性密切相关。本研究运用Auto Dock分子对接技术和分子力学泊松-波尔兹曼表面积法(molecular mechanics Poisson-Boltzmann surface area,MM-PBSA)结合自由能计算方法,分析了甜菜夜蛾CYP9A11与3种杀虫剂结合的作用位点、作用力类型和大小。结果表明:CYP9A11与毒死蜱结合形成两个氢键,有8个氨基酸残基参与形成疏水作用力,二者结合自由能为–3 659.80 k J/mol;CYP9A11与灭多威结合形成5个氢键,有3个氨基酸残基形成疏水作用力,结合自由能为–470.92 k J/mol;CYP9A11中有7个氨基酸残基与氯氰菊酯结合形成疏水作用力,结合自由能为–473.44 k J/mol。范德华力是CYP9A11与毒死蜱结合的主要驱动力,极性溶剂化能是CYP9A11与氯氰菊酯和灭多威结合的主要驱动力,这些结果为阐明甜菜夜蛾CYP9A11与3种杀虫剂的结合机理提供了参考。
Cytochrome P450 (hereinafter referred to as CYP) and insect resistance are closely related. In this study, Auto Dock molecular docking technology and molecular mechanics Poisson-Boltzmann surface area (MM-PBSA) combined with free energy calculation method were used to analyze the interaction between CYP9A11 and three insecticides The site of binding of the agent, the type and size of the force. The results showed that CYP9A11 bound to chlorpyrifos to form two hydrogen bonds, and eight amino acids were involved in the hydrophobic interaction. The free energy of CYP9A11 was -3 659.80 kJ / mol. CYP9A11 and methomyl combined to form five hydrogen bonds , And three amino acid residues formed a hydrophobic interaction force with a free energy of -470.92 kJ / mol. Seven amino acid residues of CYP9A11 bound to cypermethrin to form a hydrophobic interaction force with a free energy of -473.44 kJ / mol. Van der Waals force is the main driving force for the combination of CYP9A11 with chlorpyrifos. Polar solvation is the main driving force of CYP9A11 in combination with cypermethrin and methomyl. These results provide elucidation of the binding mechanism between CYP9A11 and three insecticides reference.