戴康,马建,李天恩,吴吉祥,谭宏飞.大肠杆菌DXS酶抑制剂的3D-QSAR研究[J].中南民族大学学报自然科学版,2019,(3):404-410
大肠杆菌DXS酶抑制剂的3D-QSAR研究
3D-QSAR study on E.coli DXS inhibitors
  
DOI:10.12130/znmdzk.20190316
中文关键词: 异戊二烯类似物  1-脱氧木酮糖-5-磷酸合成酶  比较分子立场分析  比较分子相似性指数分析  三维定量构效关系
英文关键词: isoprenoid  DXS  CoMFA  CoMSIA  3D-QSAR
基金项目:国家自然基金面上资助项目(30471432);中央高校基本科研业务费专项资金资助项目(CZY17015)
作者单位
戴康,马建,李天恩,吴吉祥,谭宏飞 中南民族大学 药学院武汉430074 
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中文摘要:
      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:q2=0.617,R2=0.998,rpred2=0.640;COMSIA:q2=0.505,R2=0.990,rpred2=0.668,其中 q2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.
英文摘要:
      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(q2=0.617, R2=0.998, rpred2=0.640) and COMSIA(q2=0.505, R2=0.990, rpred2=0.668), in which q2 is the cross validation coefficient and R(or rpred)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.
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