Quantum Modeling of Some Potent Non-toxic Anti-HIV Compounds.

Most of the current strategies for treating AIDS depend on inhibiting HIV-1 reverse transcriptase enzyme. Trends in the incidence of HIV together with the development of multi-drug and extensively drug resistant strains of HIV raises the need to intensify the search for more efficient drugs to combat this disease. Drug development processes is complex and expensive, involving several trials. QSAR is employed in these studies to reduce these challenges. The models could help in designing more potent, non-toxic molecules within these series for HIV-1 treatment and will as well enrich the database on 1-[(2-hydroxyethoxy)methyl]-6-(phenylthio)thymine, 5,6-dihydro-2-pyrone, indole ¿-diketo acid, diketo acid and carboxamide derivatives with anti-HIV-1 activity that can be used in drug discovery with the development of rational/QSAR tools for decision support in anti-HIV therapy.