Bücher von Adamu Uzairu

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.

Quantitative structure-activity relationship (QSAR) is the mathematical relationship between biological activity and molecular structure. QSAR analyses were carried out for series of 45 Naphthylisoquinoline and 22 Bisbenzylisoquinoline alkaloids to find out the structural features (molecular descriptors) responsible for their antimalarial activities as well as the cytotoxicity. The 3D structures of all the structures were fully optimised in Spartan 14 v.1.1.0 using density functional B3LYP and the standard Pople¿s basis set of 6-311G*. The combination of the Genetic algorithm (GA) and Multiple Linear Regression (MLR) analyses methods applied lead to QSAR models from the descriptors that can be used to predict activities and cytotoxicity of new alkaloids.