欢迎访问过程工程学报, 今天是

›› 2003, Vol. 3 ›› Issue (1): 0-0.

• 1 •    

Interactive Study between Two Types of 1-[2-(Hydroxyethoxy)methyl]-6-naphthylmethylthymines

MENG Ge(孟歌), CHEN Fen-er(陈芬儿), De Clercq Erik, et al.   

  1. 1. Department of Chemistry, Fudan University, Shanghai 200433, China;2. Rega Institute for Medical Research, Katholieke University Leuven, Leuven, Belgium
  • 出版日期:2003-02-20 发布日期:2003-02-20

Physical Modeling of the Vortex Phenomenon in Continuous Casting Mould

LEI Hong, ZHU Miao-yong, HE Ji-cheng   

  1. 1. Department of Chemistry, Fudan University, Shanghai 200433, China;2. Rega Institute for Medical Research, Katholieke University Leuven, Leuven, Belgium
  • Online:2003-02-20 Published:2003-02-20

PDF

摘要： Two different types of 1-[2-(hydroxyethoxy)methyl]-6-naphthylmethylthymines have been designed, synthesized and evaluated for their anti-HIV-1 activities in different cells lines. The binding free energy (DG) including steric and electrostatic between the two different ligands and reverse transcriptase Non-Nucleoside Binding Pocket (NNBP) have been docked and calculated to evaluate their accommodation circumstance on a SGI work station. The DG and anti-HIV-1 activity has been correlated in order to guide further drug design, which showed that the steric binding effect dominated in the whole binding action between the compounds and reverse transcriptase (RT). The results showed that more negative DG led to higher activity of compounds.

关键词: HIV-1 reverse transcriptase, binding free energy, 6-napththylmethyl HEPT analogs, anti-HIV activity

Abstract: Two different types of 1-[2-(hydroxyethoxy)methyl]-6-naphthylmethylthymines have been designed, synthesized and evaluated for their anti-HIV-1 activities in different cells lines. The binding free energy (DG) including steric and electrostatic between the two different ligands and reverse transcriptase Non-Nucleoside Binding Pocket (NNBP) have been docked and calculated to evaluate their accommodation circumstance on a SGI work station. The DG and anti-HIV-1 activity has been correlated in order to guide further drug design, which showed that the steric binding effect dominated in the whole binding action between the compounds and reverse transcriptase (RT). The results showed that more negative DG led to higher activity of compounds.

Key words: continuous casting, mould, vortex, physical modeling

中图分类号: