چكيده لاتين :
Designing of new inhibitors to human immunodeficiency virus-1 reverse transcriptase (HIV-1 RT) is one of the important
research area in AIDS therapies. Non-nucleoside inhibitors of reverse transcriptase (NNIRT) are attractive drug candidates for
their unique binding site to the reverse HIV-1 RT and less adverse side effects. The effect of expansion of diazepine ring from
seven to eight in some tetrahydroimidazo [4,5,1-jk][1,4]benzodiazepin-2(1H)-thione (TIBO) derivatives as NNIRT has been
investigated by docking procedure. Sixteen conventional TIBO derivatives with known HIV-1 RT inhibitor activity were selected
and their â-ring was expanded to eight. The three-dimensional (3D) geometry of the molecules was optimized by AM1 semiempirical
method and then interacted with the HIV-1 RT enzyme using Autodock program. Twelve out of sixteen of the new
molecules were docked into the enzyme. The resulted free energies of docking indicated that the newly proposed molecules bond
to the enzyme with comparable tendency in relative to their corresponding conventional homologous. It was found that three new
compounds bind to the receptor stronger than that of their corresponding 7-membered ring derivatives and can be considered as
new candidate for synthesis.
