大肠杆菌DXS酶抑制剂的3D-QSAR研究

3D-QSAR study on E.coli DXS inhibitors

利用分子对接和叠合构象,在SYBYL软件中运用CoMFA和CoMSIA方法,成功建立了DXS酶抑制剂的3D-QSAR预测模型,其相关参数(CoMFA:q^2=0.617,R^2=0.998,rpred^2=0.640;COMSIA:q^2=0.505,R^2=0.990,rpred^2=0.668,其中q^2为交叉验证系数,R和rpred为检验模型预测能力的相关系数)均证明模型具有较好的预测能力.该模型研究了DXS抑制剂的三维构效关系,其结构方面的信息有助于研发新的DXS抑制剂.

In the present study,a 3D-QSAR predictive model of DXS enzyme inhibitor was successfully established through the CoMFA and CoMSIA methods in SYBYL software based on molecular docking and superposed conformation.The model parameters CoMFA(q^2=0.617,R^2=0.998,r pred^2=0.640)and COMSIA(q^2=0.505,R^2=0.990,r pred^2=0.668),in which q^2 is the cross validation coefficient and R(or r^2 pred)is the coefficient to verify the model prediction abilities,showed that the model had good predictive ability.The three dimensional structure-activity relationship of DXS inhibitors was also explored,the structural information of which would be helpful for the development of new DXS inhibitors.