Analogue based drug design, synthesis, molecular docking and anticancer evaluation of novel chromene sulfonamide hybrids as aromatase inhibitors and apoptosis enhancers

Eur J Med Chem. 2016 Nov 29:124:946-958. doi: 10.1016/j.ejmech.2016.10.020. Epub 2016 Oct 13.

Abstract

Twenty novel chromene derivatives carrying different sulfonamide moieties (3-22) were designed and synthesized. All the newly prepared compounds were evaluated for their in vitro anticancer activity against breast cancer cell line (T47D). Most of the synthesized compounds showed good to moderate activity (IC50 = 8.8-108.9 μM), where compound 16 (IC50 = 8.8 μM) exhibited higher activity compared to doxorubicin (IC50 = 9.8 μM). In order to determine the mechanism of the anticancer activity in T47D cells, the effect of the most potent compounds (5-8, 11-14, and 16-18) on the aromatase activity was tested. Most of the selected compounds showed significant inhibitory effect on the aromatase activity, with compound 18 showing IC50 = 4.66 μM. Furthermore, apoptosis studies were conducted on two of the most potent compounds (8 & 16) to estimate the proapoptotic potential of our compounds. Both induced the levels of active caspase 3, caspase 8 and caspase 9. Moreover, they surprisingly boosted the Bax/Bcl2 ratio 5936 & 33,000 folds, respectively compared to the control. Moreover, they showed mild cytotoxic effect (IC50 = 183.8 μM & 172.04 μM, respectively) in normal breast cells 184A1. Finally, a molecular docking study was performed to investigate the probable interaction with the aromatase enzyme.

Keywords: Apoptosis; Aromatase inhibitors; Breast cancer; Chromene; Sulfonamides.

MeSH terms

  • Antineoplastic Agents / chemical synthesis
  • Antineoplastic Agents / chemistry
  • Antineoplastic Agents / metabolism
  • Antineoplastic Agents / pharmacology
  • Apoptosis / drug effects*
  • Aromatase / chemistry
  • Aromatase / metabolism*
  • Aromatase Inhibitors / chemical synthesis
  • Aromatase Inhibitors / chemistry
  • Aromatase Inhibitors / metabolism
  • Aromatase Inhibitors / pharmacology
  • Benzopyrans / chemical synthesis*
  • Benzopyrans / chemistry
  • Benzopyrans / metabolism
  • Benzopyrans / pharmacology*
  • Cell Cycle / drug effects
  • Cell Line, Tumor
  • Chemistry Techniques, Synthetic
  • Dose-Response Relationship, Drug
  • Drug Design*
  • Drug Screening Assays, Antitumor
  • Humans
  • Mitochondria / drug effects
  • Molecular Docking Simulation*
  • Protein Conformation
  • Proteolysis / drug effects
  • Structure-Activity Relationship
  • Sulfonamides / chemistry*

Substances

  • Antineoplastic Agents
  • Aromatase Inhibitors
  • Benzopyrans
  • Sulfonamides
  • Aromatase