Design, Synthesis, and Anticancer Evaluation of Novel Benzopyran 1,3,4-oxadiazole Derivatives

Some new benzopyran 1,3,4-oxadiazole, derivatives (PKO 1-7) were designed by docking, in silico absorption, distribution, metabolism, excretion (ADME) and predicted toxicity studies, and then synthesized by S-alkylation of benzopyran 1,3,4-oxadiazole with different chlomsubstituted benzyl bromide scaffolds. All compounds were characterized by proton nuclear magnetic resonance, carbon-13 nuclear magnetic resonance, high-resolution mass spectrometry, and Fourier-transform infrared. The synthesized compounds were tested for anticancer activity on the MCF-7 cell line. Docking study showed all compounds to have better docking scores than the standard, Adriamycin. In silico, ADME and toxicity studies were also found as significant for most of the compounds. The majority of the compounds displayed good to potent anticancer activity on the MCF-7 cell line.