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  • Quantitative structure-activity relationship (QSAR) modelling study of some novel carboxamide series as new anti-tubercular agents

    • Authors: Abdullahi, Mustapha;  Advisor: -;  Participants: Adeniji, Shola Elijah; Arthur, David Ebuka; Musa, Shuaibu (2020)

  • At first, the structure of the compounds was accurately drawn and optimized using the Spartan 14 software at DFT level of theory with B3LYP/6-31G** basis set in a vacuum. The diverse chemometric descriptors were computed from the optimized structures using the PaDEL descriptors software, and the division of the dataset into training and test sets was done based on Kennard-Stone’s algorithm. Five (5) models were generated from the training set using genetic function approximation, and model 1 was chosen as the best due to its robust internal and external validation metrics (R2train = 0.8563, R2adjusted = 0.8185, PRESS = 3.5724, average R¯¯¯¯2m (LOO-train) = 0.6751, Q2cv = 0.7534, R2pred= 0.7543, R2test = 0.6993) which passed the model criteria of acceptability. 6-Bromo-N-(2-(4-bromop...
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  • Computational investigation, virtual docking simulation of 1, 2, 4-Triazole analogues and insillico design of new proposed agents against protein target (3IFZ) binding domain

    • Authors: Adeniji, Shola Elijah;  Advisor: -;  Participants: Arthur, David Ebuka; Abdullahi, Mustapha; Adalumo, Olajumoke Bosede (2020)

  • The established model was swayed with topological descriptors: MATS7s, SM1_DzZ, TDB3v, and RDF70v. More also, interactions between the compounds and the target “DNA gyrase” were evaluated via docking approach utilizing the PyRx and Discovery Studio simulated software. Meanwhile, compound 19 has the most perceptible binding affinity of − 16.5 kcal/mol. Consequently, compound 19 served as a reference structural template and insight to design twelve novel hypothetical agents with more competent activities. Meanwhile, compound 19h was observed with high activity among the designed compounds with more prominent binding affinities of − 21.6 kcal/mol.
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  • Computational drug design of novel COVID-19 inhibitor

    • 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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  • A theoretical insight in interactions of some chemical compounds as mTOR inhibitors

    • Authors: Arthur, David Ebuka;  Advisor: -;  Participants: Akoji, Jibrin Noah; Sahnoun, Riadh; Okafor, Greatman C.; Abdullahi, Karimatu Lami; Abdullahi, Samira A.; Mgbemena, Charles (2021)

  • The result shows that PF-04691502 ligand best inhibited mTOR while occupying the Adenosine triphosphate (ATP)-binding site on the receptor. PF-04691502 had the best binding affinity with a reported value of − 39.261 kcal/mol, and a hydrogen bond energy contribution of − 8.326 kcal/mol. Polamid529 is also found to have a good binding affinity of − 36.75 kcal/mol with the receptor, but was less significant than that calculated for the reference or standard inhibitor (X6K) used (− 37.862 kcal/mol). Further analysis revealed that Palomid529 formed a more stable complex with the receptor than torin2 and X6K due to the significant hydrogen bond contributions it adds to its overall binding score.
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