New quinoline-based BODIPYs as EGFR/VEGFR-2 inhibitors: Molecular docking, DFT and in vitro cytotoxicity on HeLa cells

\ua9 2021 Elsevier BV. This paper reports quinoline-based BODIPYs as potential EGFR/VEGFR-2 inhibitors and their anticancer activities against Hela cells. Lipinski\u27s drug likeness of compounds 1-3 was predicted revealing that they might exhibit promising physicochemical properties for oral bioavailability. The HOMO and LUMO energies were also calculated using DFT/RCAM-B3LYP method at CC-pVTZ. The EGFR/VEGFR-2 interaction was examined by molecular docking, suggesting that all compounds fitted into the pocket of VEGFR-2 within the key residues- Glu885, Cys919 and Asp1046. The binding energies calculated were in the order 3 ˃ 2 ˃ 1. The results suggested a greater binding affinity of VEGFR-2 in comparison to EGFR. The in vitro anticancer activity of the compounds 1 and 3 on the HeLa cells was evaluated, revealing significant reduction in cell viability as compared to control