Filter by collection

Current filters:



Current filters:



Refine By:

Search Results

  • previous
  • 1
  • next
Results 1-2 of 2 (Search time: 0.001 seconds).
Item hits:
  • BB

  • In silico studies of 2,5-disubstituted furans as active antimalarial drug candidates

    • 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...
  • BB

  • 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, ...
  • previous
  • 1
  • next