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

Abstract Background The most well-known cause of cancer deaths identified in female is breast cancer. Several drugs approved by the food and drug administration (FDA) for treatment may have adverse health effects. This research aimed at developing a QSAR model utilize it to predict inhibitive activities newly designed novel compounds, examine their ADMET drug-likeness properties carry out molecular docking studies between compounds VEGFR-2 receptors order identify essential amino acid residues involved protein–ligand interactions possible mechanism action compounds. Results first was selected as best because its fitness statistically with following assessment parameters: R 2 train = 0.832, adj 0.79, ext 0.62, Q 0.68, LOF 0.14509. Compound 11 template design new powerful based on low residual high pIC 50 values. Majority has predicted greater than that lead compound standard (Sunitinib) used reference. Molecular results revealed they higher scores reference are found bind receptor similar manner drug. Pharmacokinetics passed criteria did not violate more 1 Lipinski’s rule Five, They uniformly distributed brain assumed penetrate central nervous system finally all non-toxic orally bioavailable. Conclusion developed therefore be efficient predicting Anti yet synthesized also help reducing cost synthetic duration result this confirmed inhibitors.