Prediction of molecular targets of cancer preventing flavonoid compounds using computational methods

PLoS One. 2012;7(5):e38261. doi: 10.1371/journal.pone.0038261. Epub 2012 May 31.


Plant-based polyphenols (i.e., phytochemicals) have been used as treatments for human ailments for centuries. The mechanisms of action of these plant-derived compounds are now a major area of investigation. Thousands of phytochemicals have been isolated, and a large number of them have shown protective activities or effects in different disease models. Using conventional approaches to select the best single or group of best chemicals for studying the effectiveness in treating or preventing disease is extremely challenging. We have developed and used computational-based methodologies that provide efficient and inexpensive tools to gain further understanding of the anticancer and therapeutic effects exerted by phytochemicals. Computational methods involving virtual screening, shape and pharmacophore analysis and molecular docking have been used to select chemicals that target a particular protein or enzyme and to determine potential protein targets for well-characterized as well as for novel phytochemicals.

Publication types

  • Research Support, N.I.H., Extramural
  • Research Support, Non-U.S. Gov't

MeSH terms

  • Anticarcinogenic Agents / chemistry
  • Anticarcinogenic Agents / metabolism*
  • Anticarcinogenic Agents / pharmacology*
  • Cell Line, Tumor
  • Computational Biology*
  • Drug Screening Assays, Antitumor
  • Flavonoids / chemistry
  • Flavonoids / metabolism*
  • Flavonoids / pharmacology*
  • Humans
  • Models, Molecular
  • Molecular Targeted Therapy*
  • Neoplasm Proteins / chemistry
  • Neoplasm Proteins / metabolism
  • Protein Conformation
  • User-Computer Interface


  • Anticarcinogenic Agents
  • Flavonoids
  • Neoplasm Proteins