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Authors: Abdullahi, Sagiru Hamza; Advisor: -; Participants: Uzairu, Adamu; Shallangwa, Gideon Adamu; Uba, Sani; Umar, Abdullahi Bello (2022) - Four QSAR models were developed from the training set data using genetic function algorithm (GFA) coupled with multi linear regression (MLR), and their expressions are presented below:Model 1
Y = 0.342327907 * apol + 0.002006877 * ATSC8m + 0.021947183 * ATSC7s − 2.110146447 * SM1_Dzm − 0.027702443 * SpAbs_Dzs + 0.122940438 * ZMIC4 − 9.882891756.
Model 2
Y = 0.333966562 * apol + 0.001909583 * ATSC8m + 0.019049122 * ATSC7s − 2.079324191 * SM1_DzZ − 0.027112784 * SpAbs_Dzs + 0.119956742 * ZMIC4 − 9.456381109.
Model 3
Y = 0.342932868 * apol + 0.002004154 * ATSC8m + 0.021734174 * ATSC7s − 2.067273713 * SM1_Dzm − 0.027821824 * SpAD_Dzs + 0.122642435 * ZMIC4 − 9.889860694.
Model 4
Y = 0.334437304 * apol + 0.001906343 * ATSC8m + 0.018877487 * ATSC7s − 2.033875692 * SM1_DzZ − 0...
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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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Authors: Ameji, John Philip; Advisor: -; Participants: Uzairu, Adamu; Shallangwa, Gideon Adamu; Uba, Sani (2023) - Typhoid fever, a disease caused by a gram negative bacterial species known as Salmonella typhi, constitutes a significant cause of morbidity and mortality, especially in developing nations of the world. Antibiotic therapy is the major treatment option currently but the rising incidences of resistance to existing antibiotics has necessitated the search for newer ones. The aim of this study is to apply in silico techniques to design highly potent novel imidazole-based drug candidates that strongly antagonize a cell invasion protein (SipA) of Salmonella typhi.
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Authors: Mahmud, Aliyu Wappah; Advisor: -; Participants: Shallangwa, Gideon Adamu; Uzairu, Adamu (2020) - Predictive and robust QSAR model was generated using Genetic Function Algorithm. The model was statistically validated to have internal and external squared correlation coefficient, R2 of 0.982 and 0.735 respectively; predictive squared correlation coefficient, R2pred of 0.599; adjusted squared correlation coefficient, Radj of 0.974; and leave-one-out cross-validation coefficient, Q2cv of 0.966. It was found out that the antiplasmodium activities of 2,5-disubstituted furans relied on the parameters: GATS5c, minsCl RDF130m, RDF75p, and RDF115s descriptors. All the descriptors except minsCl influenced the antiplasmodium activities of the compounds negatively. That is, their increase decreases the activities of the furans and vice versa. The docking study revealed that most of the fura...
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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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Authors: Abdullahi, Sagiru Hamza; Advisor: -; Participants: Uzairu, Adamu; Shallangwa, Gideon Adamu; Uba, Sani; Umar, Abdullahi Bello (2022) - In this research work Genetic function algorithm was employed to generate the QSAR models due to its ability to produce a vast population of model instead of just a single model. Four models were generated from the model building set and the first one was chosen because of its statistical significance.
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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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Authors: Ejeh, Stephen; Advisor: -; Participants: Uzairu, Adamu; Shallangwa, Gideon Adamu; Abechi, Stephen E. (2021) - The model obtained by in-silico method have the following statistical records, coefficient of determination (r2) of 0.7704, cross-validation (q2LOO = 0.6914); external test set (r2(pred) = 0.7049) and Y-randomization assessment (cR2p = 0.7025). The results from the model were used to identify 12 new potential human HCV NS3/4A protease inhibitors, and it was observed that the identified molecule is well-fixed when docked with the receptor and was found to have the lowest binding energy of − 10.7, compared to approved direct-acting antiviral agents (Telaprevir, Simeprevir, and Voxilaprevir) with − 9.5, − 10.0, − 10.5 binding energy, respectively.
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Authors: Umar, Abdullahi Bello; Advisor: -; Participants: Uzairu, Adamu; Shallangwa, Gideon Adamu; Uba, Sani (2020) - The docking result demonstrates that compound 28 best inhibits V600E-BRAF when compared with other compounds within the dataset. This compound was used as a template in designing novel anticancer compounds by attaching some favorable substituents. The docking results of the designed compounds revealed a good MolDock score (< − 90), which showed that all the compounds can efficiently bind with the active sites of the target, out of which two analogous (N1 and N3) were considered optimal that outperformed vemurafenib, the FDA-approved V600E-BRAF inhibitor. Furthermore, these compounds passed the drug-likeness criteria (Lipinski’s rule) successfully and were found to be orally bioavailable. Also, the designed compounds were found to have good pharmacokinetics absorption, distribution, ...
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