International Research Journal of Pure and Applied Chemistry

Theoretical Bio-significance Evaluation of Quinazoline Analogues

Oyebamiji Abel Kolawole

Department of Pure and Applied Chemistry, Ladoke Akintola University of Technology, P.M.B. 4000, Ogbomoso, Oyo State, Nigeria. andDeparment of Basis Science, Faculty of Sciences, Adeleke University, P.M.B. 250, Ede, Osun State, Nigeria.

Adeleke, Babatunde Benjamin *

Department of Chemistry, University of Ibadan, Ibadan, Nigeria.

*Author to whom correspondence should be addressed.

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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.

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