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  • A combined 2-D and 3-D QSAR modeling, molecular docking study, design, and pharmacokinetic profiling of some arylimidamide-azole hybrids as superior L. donovani inhibitors

    • Authors: Ugbe, Fabian Audu;  Advisor: -;  Participants: Shallangwa, Gideon Adamu; Uzairu, Adamu; Abdulkadir, Ibrahim (2022)

  • Theoretical modeling of thirty-six arylimidamide-azole derivatives was conducted to establish a quantitative relationship between their structures and their inhibitory activities. As a result, a five-descriptor QSAR model was built (Eq. 13) with the descriptors well described in Table 4. The outcome of the internal and external validation assessment conducted on the built model is available in Table 5. The computed descriptors, observed activities (pIC50), and the predicted activities together with their residuals are presented in Table 6. Also, a plot of predicted activities versus experimental activities for the training set and test set is shown in Fig. 1, while Fig. 2 shows the plot of standardized residuals against experimental activities (pIC50).
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  • Chemoinformatic design and profiling of some derivatives of 1, 2, 4-oxadiazole as potential dengue virus NS-5 inhibitors

    • Authors: Adawara, Samuel Ndaghiya;  Advisor: -;  Participants: Shallangwa, Gideon Adamu; Mamza, Paul Andrew; Abdulkadir, Ibrahim; Abdulkadir, Ibrahim (2022)

  • Dengue virus (DENV) infection is spreading rapidly, especially in the subtropical and tropical regions, placing a huge percentage of the global population at risk and causing repeated outbreaks. DENV protease inhibition has been suggested as a viable therapeutic strategy. Using a computer-aided design approach and the structure-based drug design approach, ten 1, 2, 4-oxadiazole derivatives were designed based on the lead template (34) from our prior study. The design involved the substitution at the phenyl pharmacophore of the lead with methylamine, hydroxyl, and methoxy groups. To compare the anti-DENV efficacy of the optimized designed compounds to the template and other DENV referenced inhibitors targeting the NS-5 protease (PDB ID: 5K5M), they were docked with the DENV NS-5 prot...
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  • Theoretical activity prediction, structure-based design, molecular docking and pharmacokinetic studies of some maleimides against Leishmania donovani for the treatment of leishmaniasis

    • Authors: Ugbe, Fabian Audu;  Advisor: -;  Participants: Shallangwa, Gideon Adamu; Uzairu, Adamu; Abdulkadir, Ibrahim (2022)

  • Leishmaniasis is a neglected tropical disease caused by a group of protozoan of the genus Leishmania and transmitted to humans majorly through the bite of the female sand fly. It is prevalent in the tropical regions of the world especially in Africa and estimated to affect a population of about 12 million people annually. This theoretical study was therefore conducted in support of the search for more effective drug candidates for the treatment of leishmaniasis. This study focuses on the in silico activity prediction of twenty-eight (28) maleimides, structure-based design, molecular docking study and pharmacokinetics analysis of the newly designed maleimides. All the studied compounds were drawn using ChemDraw Ultra and optimized by the density functional theory (DFT) approach using...
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