【摘要】 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。更多还原

【Abstract】 Aim:Our aim is to establish the CoMFA models of the quinolones and give the theoretical basis to guide the design of the new drug.Methods and Results:The advanced 3D-QSAR method CoMFA(comparative molecular field analysis)was used to study the quinolones and leaded to one CoMFA models of these data.The Crossvalidated coefficient q~2 of the model reached 0.556,the non- crossvalidated coefficient r~2 was up to 0.998,standard deviation was 0.044,F=401.038.Conclusion:In the series of Quinolones the CoMFA models reveal the relationship between bioactivity and structure,they are helpful to the next design work to find new drugs with high bioactivity.更多还原