Molecular parameters of 2-[5-(aryloxymethyl)-1, 3, 4-oxadiazol-2-ylsulfanyl] acetic acids and it derivatives were calculated using density Functional theory (DFT). Quantitative Structure Activity Relationship (QSAR) was developed for the antimicrobial activity of the compounds while the interaction between the compounds and the receptor (4r0s) was studied using docking method. We report the molecular electronic descriptors for anti-P.aeruginosa activities of the seven compounds. Using the developed QSAR models, the predicted bioactivity (IC 50) of the compounds fitted well with the experimentally observed IC 50. In addition, ligand-receptor interactions are reported and 2-(5-((4-nitrophenoxy) methyl)-1, 3, 4-oxadiazol-2-ylsulfanyl) acetic acid (A 7) showed the greatest affinity to bind on the active site of P. aeruginosa cell line

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 IC 50 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 (A 4) showed the greatest affinity to bind on the active site of human neuroepithelioma cell line.