An-Najah Staff

A computation model has been developed for the rational design of bioactive pharmacophore sites as anti-viral candidates based on available X-ray structures of drugs. The compounds have been previously screened for anti-viral activity against HIV-Integrase (HIV IN). Amongst the series, the most potent compounds, 4k and 4d (low μM IC50) were tested in viral cultures for their ability to present potentials (O1δ− –O2δ− –O3δ−) for anti-viral pharmacophore site but represent a potential risk of toxicity. Furthermore, the compounds 4k and 4d showed potent anti-HIV IN activity. A good correlation was obtained between the theoretical predictions of bioavailability using POM suite (Petra/Osiris/Molinspiration containing Lipinski’s rule-of-five) and experimental verification. The structure–activity relationships were also analyzed to vindicate the POM results.