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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: Adebesin, Ayomide Oluwadarasimi; Advisor: -; Participants: Ayodele, Abigail Oluwakemi; Omotoso, Olabode; Akinnusi, Precious Ayorinde; Olubode, Samuel Olawale (2022) - This study features a computational approach to screen phytochemicals of V. vinifera against β-catenin, a therapeutic target protein that takes part in carcinogenesis through the wnt pathway by employing molecular docking, pharmacokinetics screening, MM/GBSA, and pharmacophore modeling approach.
The molecular docking and binding energy study (Figs. 2 and 3) predicted seven compounds as lead compounds that show a better inhibitory potential when compared with the standard compounds, leucovorin Calcium and Xeloda.
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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: Tukur, AbdulRazaq; Advisor: -; Participants: Habila, James Dama; Ayo, Rachael Gbekele-Oluwa; Agbeke Iyun, Ogunkemi Risikat (2022) - Antibiotic resistance has risen as a result of a variety of conditions, prompting researchers to look for new compounds that can combat multidrug-resistant organisms. Over the last two decades, chalcones have been proved to be attractive moieties in drug discovery. Various substituted acetophenones, propiophenones and 4-(Diphenylamino) benzaldehyde were combined, using the Aldol condensation reaction to obtain eight novel triphenylamine chalcones. The compound’s antimicrobial properties were investigated (in vitro). With the non-mutant X-ray Human cytochrome P450 21A2 Hydroxyprogesterone retrieved from Protein Data Bank (PDB: 5VBU), molecular docking experiments were also carried out to analyse the most favourable conformation and find the orientation that maximizes interaction and ...
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Authors: Precious Ayorinde Akinnusi,; Advisor: -; Participants: Samuel Olawale Olubode,; Wasiu Adeboye Salaudeen, (2022) - The search for ideal drugs with absolute antiviral activity against SARS-CoV-2 is still in place, and attention has been recently drawn to natural products. Several molecular targets have been identified as points of therapeutic intervention. The targets used in this study include SARS-CoV-2 helicase, spike protein, RNA-dependent RNA polymerase, main protease, and human ACE-2. An integrative computer-aided approach, which includes molecular docking, pharmacophore modeling, and pharmacokinetic profiling, was employed to identify anthocyanins with robust multiple antiviral activities against these SARS-CoV-2 targets.
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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: Arthur, David Ebuka; Advisor: -; Participants: Elegbe, Benjamin Osebi; Aroh, Augustina Oyibo; Soliman, Mahmoud (2022) - The numerical results of this study are presented in the tables presented below. This has become necessary because of the need to correlate some of the data. Other results, such as plots and pictorial representation of the interactions between the ligands and their receptor binding sites are presented as figures.
Table S2 shows the molecular docking result of the reference inhibitor and 1000 HIV 1 antiviral compounds on SARS-CoV-2 main protease receptor (PDB ID: 6XBH). The following parameters are shown: number of rotatable torsions, hydrogen bond energy, hydrophobic energy in exposing a surface to water, the van der Waals interaction energy (sum of gc and gh van der Waals), internal conformational energy of the ligand, the desolvation of exposed H-bond donors and acceptors, the ...
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Authors: Aminu, Khalifa Sunusi; Advisor: -; Participants: Uzairu, Adamu; Umar, Abdullahi Bello; Ibrahim, Muhammad Tukur (2022) - The experimental activities of the datasets were normalized to pIC50. Also, the predicted pIC50(s) of the compounds was determined (Table 1). The differences between the experimental and predicted activities of the compounds (residual values) were further calculated (Table 1).
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