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

被引：4

作者：

孟歌

陈芬儿

戴惠芳

De Clercq Erik

机构：

来源：

过程工程学报 | 2003年 / 01期

关键词：

HIV-1 reverse transcriptase; binding free energy; 6-napththylmethyl HEPT analogs; anti-HIV activity;

D O I：

暂无

中图分类号：

TQ463.54 [];

学科分类号：

1007 ;

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.

引用

页码：24 / 28

页数：5

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