6-(1-萘甲基)取代S-DABO类逆转录酶抑制剂的3D-QSAR研究

3D-QSAR studies on 6-(1-naphthylmethyl) substitute S-DABO analogues

摘要: 以活性化合物15为例,采用分子对接的方法模拟了化合物与HIV-1逆转录酶的作用,从而探讨了系列6-萘甲基取代S-DABO类化合物的作用机制.并基于分子对接后的活性构象,应用比较分子力场分析（CoMFA）和比较分子相似因子分析（CoMSIA）法对该类化合物的三维定量构效关系进行了研究,建立了有较好预测能力3D-QSAR模型,为该类化合物进一步的结构优化提供理论指导.

Abstract: Taking active compound 15 as the representative,the interactions of a series of 6-napthylmethyl substituted S-DABO analogues with HIV-1 RT have been studied employing molecular docking approach. Using the binding conformations of these S-DABO analogues,self-consistent and highly predictive 3D-QSAR models have been developed by performing CoMFA and CoMSIA analysis,which further guide the design of new candidates in return.