抽象的

Quantitative structure activity relationship of aroyl-pyrrolylhydroxy-amide derivatives

Tajuddin Khan, SuhailAhmad Khan


In this article we have done QSAR study of ten derivative of Aroyl-Pyrrolyl-Hydroxy-Amide with the help of Quantum chemical parameters. For QSAR prediction, the 3D modeling and geometery optimization of all the compounds have been done with the help of PCModel software using PM3 hamiltonian. TheMOPAC calculations have been performed withWINMOPAC 7.21 software, by applying keywords PM3 Charge=0 Gnorm=0.1, Bonds, Geo-OK, Vectors density. Various QSAR model have been obtained with the help of MLR analysis. Only ten models are reported on the basis of correlation coefficient.Model no. ten has been recognized is the bestmodel on the basis of statistical parameters. This model has been evaluated by molecular weight, total energy, HOMO energy and absolute hardness.


免责声明: 此摘要通过人工智能工具翻译,尚未经过审核或验证

索引于

  • 中国社会科学院
  • 谷歌学术
  • 打开 J 门
  • 中国知网(CNKI)
  • 引用因子
  • 宇宙IF
  • 研究期刊索引目录 (DRJI)
  • 秘密搜索引擎实验室
  • 学术文章影响因子(SAJI))
  • ICMJE

查看更多

期刊国际标准号

期刊 h 指数

Flyer