In this study, two new molecules were synthesized from the reaction of 2-methyl-1
H
-benzo[
d
]imidazole with aryl halides in the presence of a strong base. The structures newly of synthesized 1,2-disubstituted benzimidazole compounds were characterized using spectroscopic techniques (FT-IR,
1
HNMR,
13
CNMR) and chromatographic technique (LC/MS). For discovering an effective anticancer drug, the developed heterocyclic compounds were screened against three different human cancer cell lines (A549, DLD-1, and L929). The results demonstrated that of IC50 values of compound
2a
were higher as compared to cisplatin for the A549 and DLD-1 cell lines. The frontier molecular orbital (FMO), and molecular electrostatic potential map (MEP) analyses were studied by using DFT (density functional theory) calculations at B3LYP/6-31G** level of theory. The molecular docking studies of the synthesized compound with lung cancer protein, PDB ID: 1M17, and colon cancer antigen proteins, PDB ID: 2HQ6 were performed to compare with experimental and theoretical data. Compound
2a
had shown the best binding affinity with -6.6 kcal/mol. It was observed that the theoretical and experimental studies carried out supported each other.
Supplementary Information
The online version contains supplementary material available at 10.1186/s13065-024-01241-z.