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  • Computer-aided identification of a series of novel ligands showing high potency as hepatitis C virus NS3/4A protease inhibitors

    • 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.
  • BB

  • QSAR, molecular docking studies, ligand-based design and pharmacokinetic analysis on Maternal Embryonic Leucine Zipper Kinase (MELK) inhibitors as potential anti-triple-negative breast cancer (MDA-MB-231 cell line) drug compounds

    • Authors: Lawal, Hadiza Abdulrahman;  Advisor: -;  Participants: Uzairu, Adamu; Uba, Sani (2021)

  • The QSAR model of the derivatives was highly robust as it also conforms to the least minimum requirement for QSAR model from the statistical assessments of (R2) = 0.6715, (R2adj) = 0.61920, (Q2) = 0.5460 and (R2pred) of 0.5304, and the model parameters (AATS6i and VR1_Dze) were used in designing new derivative compounds with higher potency. The molecular docking studies between the derivative compounds and Maternal Embryonic Leucine Zipper Kinase (MELK) protein target revealed that ligand 2, 9 and 17 had the highest binding affinities of − 9.3, − 9.3 and − 8.9 kcal/mol which was found to be higher than the standard drug adriamycin with − 7.8 kcal/mol. The pharmacokinetics analysis carried out on the newly designed compounds revealed that all the compounds passed the drug-likeness te...
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  • Docking-based strategy to design novel flavone-based arylamides as potent V600E-BRAF inhibitors with prediction of their drug-likeness and ADMET properties

    • 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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  • Chemo-informatics activity prediction, ligand based drug design, Molecular docking and pharmacokinetics studies of some series of 4, 6-diaryl-2-pyrimidinamine derivatives as anti-cancer agents

    • Authors: Abdullahi, Sagiru Hamza;  Advisor: -;  Participants: Uzairu, Adamu; Ibrahim, Muhammad Tukur; Umar, Abdullahi Bello (2021)

  • The first model was selected as the best because of its fitness statistically with the following assessment parameters: R2train = 0.832, R2adj = 0.79, R2ext = 0.62, Q2 = 0.68, and LOF = 0.14509. Compound 11 was selected as a template to design new powerful compounds based on its low residual and high pIC50 values. Majority of the designed compounds has predicted pIC50 greater than that of the lead compound and the standard drug (Sunitinib) used as reference. Molecular docking studies results of the designed compounds revealed that they have higher docking scores than the template and the reference drug (Sunitinib) and are found to bind to the VEGFR-2 receptor in a similar manner to the reference drug. Pharmacokinetics and ADMET properties revealed that the designed compounds passed ...