大肠杆菌DXS酶抑制剂的3D-QSAR研究
3D-QSAR Study on the E.coli DXS Inhibitors
投稿时间:2018-10-18  修订日期:2018-11-24
DOI:
中文关键词: 异戊二烯类似物  MEP  DXS  CoMFA  CoMSIA  3D-QSAR
英文关键词: Isoprenoid  MEP  DXS  CoMFA  CoMSIA  3D-QSAR
基金项目:国家自然基金面上项目(30471432)及中南民族大学中央高校业务基金(CZY17015)资助
作者单位E-mail
戴 康 中南民族大学药学院 Kangdai688@163.com 
马建 中南民族大学药学院  
李天恩 中南民族大学药学院  
吴吉祥 中南民族大学药学院  
谭宏飞 中南民族大学药学院  
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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, the 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 included 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 a good predictive ability. The three dimensional structure-activity relationship of DXS inhibitors was also explored whose structural information would be helpful for the development of new DXS inhibitors.
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