Abstract:
Background: Nowadays, a lot of new active substances as anticancer agents have been developed. One of the protein
targets of anticancer is selective cyclooxygenase-2 (COX-2). Selective COX-2 is the regulator of cell proliferation.
Objective: In this research, quinazoline derivatives were used to design the anticancer agent through a selective
COX-2 inhibition. The potential activity of quinazoline derivatives could be increased by substitution in position 2
and 3 of quinazolinone. Molecular docking of selective COX-2 inhibition was required to predict their
antiproliferation activity. Methods: The molecular docking of quinazoline derivatives was carried out using Molegro
Virtual Docker (MVD) Ver.5.5. Twenty-one of quinazoline derivatives were docked into selective COX-2 with PDB
code 3LN1. The interaction was evaluated based on the re-ranked score comparison between quinazoline derivatives
with co-crystallized ligand CEL_682. Celecoxib was used as the reference to this research. Results: The result
indicated that 18 of 21 quinazoline derivatives showed the approximately re-ranked score -131.508 to
-108.418 kcal/mol. Eight of these 18 new quinazoline derivatives have re-ranked score better than Celecoxib.
Conclusions: In conclusion, 8 of the new quinazoline derivatives are feasible to be synthesize and performed their in vitro evaluation.
