Background:
Cancer is one of the most common reasons for mortality in the world. A continuous effort to
develop effective anti-cancer drugs with minimum side effects has become necessary. The use of small-molecule drugs
has revolutionized cancer research by inhibiting cancer cell survival and proliferation. Quinazolines are a class of bioactive
heterocyclic compounds with active pharmacophores in several anti-cancer drugs. Such small molecule inhibitors
obstruct the significant signals responsible for cancer cell development, thus blocking these cell signals to prevent cancer
development and spread.
Objective:
In the current study, novel quinazoline derivatives structurally similar to erlotinib were synthesized
and explored as novel anti-cancer agents.
Methods:
All the synthesized molecules were confirmed by spectroscopic techniques like 1H NMR, 13C NMR,
and ESI-MS. Various techniques were applied to study the protein-drug interaction, DFT analysis, Hirshfeld
surface, and target prediction. The molecules were screened in vitro for their anti-cancer properties against 60
human tumor cell lines. The growth inhibitory properties of a few compounds were studied against the MCF7
breast cancer cell line.
Results:
The activity of compounds 9f, 9o, and 9s were found to be active. However, compound 9f is more active
when compared with other compounds.
Conclusion:
Some synthesized compounds were active against different cancer cell lines. The in-vitro study
results were found to be in agreement with the predictions from in-silico data. The selected molecules were further
subjected to get the possible mechanism of action against different cancer cells.