Theoretical Bio-significance Evaluation of Quinazoline Analogues

Main Article Content

Oyebamiji Abel Kolawole
Adeleke, Babatunde Benjamin

Abstract

Structure of nine quinazoline derivatives were optimized using density functional theory method in order to probe into the bioactive conformations of the compound. The obtained descriptors which described the anti-neuroepithelioma activity of the compounds were selected and used to develop a model using partial least square method. The developed model replicated the experimental IC50 indicative of the predicting power of the model. In addition, ligand-receptor interactions are reported and 2-((E)-2-(4-Bromo-phenyl)-vinyl)-3H-quinazolin-4-one (A4) showed the greatest affinity to bind on the active site of human neuroepithelioma cell line.

Keywords:
QSAR, DFT, quinazoline analogues, docking, neuroepithelioma cell line.

Article Details

How to Cite
Abel Kolawole, O., & Babatunde Benjamin, A. (2019). Theoretical Bio-significance Evaluation of Quinazoline Analogues. International Research Journal of Pure and Applied Chemistry, 18(1), 1-8. https://doi.org/10.9734/IRJPAC/2019/46543
Section
Original Research Article