Synthesis, antiproliferative activity and 2D-QSAR study of some 8-alkyl-2,4-bisbenzylidene-3-nortropinones

Future Med Chem. 2018 Dec;10(24):2815-2833. doi: 10.4155/fmc-2018-0205. Epub 2018 Dec 10.

Abstract

Aim: Colon cancer is the third leading cause of death worldwide; therefore, there is a need for an effective therapy with lower side effects.

Methods: A series of 8-alkyl-2,4-bisbenzylidene-3-nortropinones 3 & 14-39 was prepared via Claisen-Schmidt condensation of 8-alkyl-3-nortropinones 11-13 with different aromatic aldehydes. The target compounds were screened for their antiproliferative activity.

Results: Most of the prepared compounds showed promising antiproliferative activity against many of 60 National Cancer Institute cell lines at 10 μM. Furthermore, 8-ethyl-2,4-bis(3,4-dimethoxybenzylidene)-8-nortropin-3-one 29 and its 3,4,5-trimethoxy analog 30 were the most active compounds against HCT116 cell line with IC50 values 0.01 and 0.46 μM, respectively. Using CODESSA-Pro software, a significant 2D-quantitative structure-activity relationship (QSAR) model was obtained.

Conclusion: The 8-Alkyl-2,4-bisbenzylidene-8-azabicyclo[3.2.1]octan-3-one represents an interesting core for further structural optimization to obtain more promising hits.

Keywords: HCT116 cell lines; MTT assay; QSAR; antiproliferative; tropane; x-ray.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Alkylation
  • Antineoplastic Agents / chemical synthesis
  • Antineoplastic Agents / chemistry*
  • Antineoplastic Agents / pharmacology*
  • Azabicyclo Compounds / chemical synthesis
  • Azabicyclo Compounds / chemistry
  • Azabicyclo Compounds / pharmacology
  • Benzylidene Compounds / chemical synthesis
  • Benzylidene Compounds / chemistry*
  • Benzylidene Compounds / pharmacology*
  • Cell Line, Tumor
  • Cell Proliferation / drug effects*
  • Crystallography, X-Ray
  • Drug Screening Assays, Antitumor
  • Humans
  • Models, Molecular
  • Neoplasms / drug therapy
  • Quantitative Structure-Activity Relationship

Substances

  • Antineoplastic Agents
  • Azabicyclo Compounds
  • Benzylidene Compounds