Edge over HIV
doi:10.1038/nindia.2008.256 Published online 7 August 2008
New research has thrown light on the structure of a group of organic compounds that look promising in stifling the proliferation of the Human Immunodeficiency Virus (HIV) in humans. Aided by computer models, the researchers have zeroed in on the distinct molecular structures of the compounds that hold the key to their antiviral activities1. The study results will pave way for better drugs against HIV infection.
HIV gains upperhand in humans by employing HIV-1 reverse transcriptase (HIV-1 RT), a key enzyme in the mechanism of infection. With the help of this enzyme, the virus makes copies of double-stranded DNA from single-stranded viral RNA genome. The newly created DNA can then be incorporated into human genome and the virus unleashes astonishing growth inside the human body.
Because of the importance of HIV-1 RT in HIV replication, inhibitors of this enzyme are potential therapeutic agents in the battle against the virus. The researchers chose a series of tetrahydroimidazo-[4,5,1-jk]-benzodiazepinone derivatives, a type of organic compounds that might inhibit the activity of HIV-1 RT.
The study reveals that some of the compounds possess a bulky, electropositive group and some electron withdrawing groups. The researchers say these will have a positive impact on the antiviral activity of the compounds. The results can be used in chemical interpretation of electronic structure and other factors affecting the biological activity of the compounds.
The authors of this work are from: Department of Applied Chemistry, Shri GS Institute of Technology and Sciences, Indore; Department of Chemistry, Govt. P. G. College, MHOW; Department of Computer Sc., SD Bansal College of Technology, Indore, Madhya Pradesh, India.
- Sapre, S. N. et al. Computational modeling of tetrahydroimidazo-[4,5,1-jk][1,4]-benzodiazepinone derivatives: An atomistic drug design approach using Kier-Hall electrotopological state (E-state) indices. J. Comput. Chem. 29, 1699-1706 (2008)