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本文将新合成出的4种铜金属配合物脲酶抑制剂,通过计算机模拟研究其对脲酶活性的抑制作用。基于Auto Dock分子对接软件平台,应用拉马克遗传算法模拟计算出各种脲酶抑制剂在刀豆脲酶双镍II活性部位附近的对接情况,在模型中选出结合能最低和形成氢键较多而结合能较低的对接结果、抑制常数、对接位置,解释了铜金属配合物和棉酚shiff碱的抑制作用,以及氢键在抑制Jack bean urease活性过程中起到关键的作用。
In this paper, the newly synthesized four kinds of copper metal complexes urease inhibitors, through computer simulation of its inhibition of urease activity. Based on Auto Dock molecular docking software platform, Lamak genetic algorithm was used to simulate the docking of various urease inhibitors in the vicinity of active site of binaural Urease II nickel II. In the model, the binding energy was the lowest and more hydrogen bonds were formed The results showed that the inhibition of copper metal complexes and gossypol shiff base, as well as the hydrogen bond play a key role in the inhibition of Jack bean urease activity, with lower binding energy, inhibition constant and docking position.