Novel indole derivatives as potential anticancer agents: Design, synthesis and biological screening

To prepare the anticancer indoles, a series of substituted heteroannulated indole derivatives has been synthesized and characterized by spectral and elemental analysis. Subsequently they were evaluated for anticancer activity against cervical cancer (HeLa) cell line using MTT assay. Compounds 5c and 5d exhibit excellent activity with the IC50 value of 13.41 and 14.67 µM, respectively which is nearer to the standard cisplatin (IC50-13.20 µM). All the compounds were further screened for their antibacterial activity against five gram negative and two gram positive bacterial strains to assess their selectivity. In order to get more insight into the binding mode and inhibitor binding affinity, compounds (4a–5d) were docked with Human protein kinase CK2. Results suggested that the hydrophobic interactions in the binding pockets of human protein kinase CK2 exploited affinity of the most favorable binding ligands (4c and 5c: glide score = −7.011 and −6.974: E-model score = −50.6 and −50.865, respectively). The structure–activity relationship (SAR) studies demonstrated that the most potent compounds (5c, 5d) can be developed into precise the capability to treat cervical cancer.