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

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.