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目的:通过对接研究,初步建立作用于InhA的吡咯类抗结核病药物的筛选模型。方法:采用Gold 3.01分子对接软件,评估已报道的吡咯类化合物衍生物的活性,并使用Fitness打分函数评价分子对接结果。结果:初步建立了分子对接与药物活性的药物筛选模型,建立的模型的r2为0.829,对测试集化合物的活性预测结果与实验数据相关性很好,表明模型预测能力较强,并分析出S构型药物分子具有更好的活性。结论:Gold对接所建立的模型的预测能力比较强,可以用于同类化合物的药物筛选,为新的抗耐药结核分枝杆菌的药物筛选提供了思路。
OBJECTIVE: To establish a screening model of azole anti-tuberculosis drugs acting on InhA by docking study. METHODS: Gold 3.01 molecular docking software was used to assess the reported activity of the pyrrole derivatives and the fitness score function was used to evaluate the molecular docking results. Results: The drug screening model of molecular docking and drug activity was preliminarily established. The r2 value of the established model was 0.829. The correlation between the predicted activity of the test compound and the experimental data was very good, which indicated that the prediction ability of the model was strong and S Configuration drug molecules have better activity. Conclusion: The model established by Gold Docking has strong predictive ability and can be used for drug screening of similar compounds, providing a new idea for drug screening of new drug resistant Mycobacterium tuberculosis.