过程工程学报
過程工程學報
과정공정학보
The Chinese Journal of Process Engineering
2003年
1期
24-28
,共5页
孟歌%陈芬儿%De Clercq Erik%戴惠芳
孟歌%陳芬兒%De Clercq Erik%戴惠芳
맹가%진분인%De Clercq Erik%대혜방
HIV-1 reverse transcriptase%binding free energy%6-napththylmethyl HEPT analogs%anti-HIV activity
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 ((G) 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 (G 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 (G led to higher activity of compounds.
