Design new P-glycoprotein modulators based on molecular docking and CoMFA study of α, β-unsaturated carbonyl-based compounds and oxime analogs as anticancer agents
The interactions of new compound with P-glycoprotein were investigated. The inhibitory activities of these compounds were modelled. Molecular docking and CoMFA were used as modeling tools. The best constructed CoMFA models produced reasonable and good statistics. Based on molecular docking and extracted CoMFA contour maps, four new Pgp modulators were designed.