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目的：应用比较分子力场法(COMFA)研究一系列喹诺酮类对HIV-1逆转录酶抑制活性的三维定量构效关系,为进一步抗HIV药物设计提供理论依据。方法和结果：在研究的29个化合物中,用比较分子力场法得到一个CoMFA模型,交叉验证系数为q~2=0.556,具有较高的预测能力及合理性,非交叉验证模型相关系数分别为r~2=0.998,标准偏差SE=0.044,F= 401.038；结论：此模型对设计和预测高活性的喹诺酮类HIV-1逆转录酶抑制活性的化合物有一定可靠性。
OBJECTIVE: To study the three-dimensional quantitative structure-activity relationship of a series of quinolones on HIV-1 reverse transcriptase inhibitory activity using comparative molecular force field method (COMFA), and to provide a theoretical basis for further anti-HIV drug design. Methods and Results: Among the 29 compounds studied, a CoMFA model was obtained by comparative molecular force field method with a cross-validation coefficient of q ~ 2 = 0.556 with high predictive ability and reasonableness. The correlation coefficients of non-cross-validation model were R = 2 = 0.998, standard deviation SE = 0.044, F = 401.038. Conclusion: This model has certain reliability for the design and prediction of compounds with high activity of quinolone HIV-1 reverse transcriptase inhibitory activity.