Synthesis, In Vitro Antiproliferative Activity, and In Silico Studies of New Anilinoquinazoline Derivatives as Potential AntitumorAgents

A series of anilinoquinazoline derivatives with modification on the 2nd carbon of the aniline ring has been synthesized and characterized. The compounds have been tested for their in vitro antiproliferative activity against three NSCLC cell lines, including A549, H1650 and H1975. One of the products has demonstrated the highest IC50 value against A549 (17.60 ± 1.70 µM), surpassing the standard drug, gefitinib (34.32 ± 1.30 µM), another one has exhibited IC50 value against H1975 (9.75 ± 1.06 µM), surpassing gefitinib (31.12 ± 0.38 µM). The best performing derivatives in the antiproliferative assay have been selected for further in silico study for investigating their plausible binding mode in different EGFR kinases through molecular docking and molecular dynamics simulations.