Quantum-SAR extension of the spectral-SAR algorithm: application to polyphenolic anticancer bioactivity

Int J Mol Sci. 2009 Mar;10(3):1193-1214. doi: 10.3390/ijms10031193. Epub 2009 Mar 16.


Aiming to assess the role of individual molecular structures in the molecular mechanism of ligand-receptor interaction correlation analysis, the recent Spectral-SAR approach is employed to introduce the Quantum-SAR (QuaSAR) "wave" and "conversion factor" in terms of difference between inter-endpoint inter-molecular activities for a given set of compounds; this may account for inter-conversion (metabolization) of molecular (concentration) effects while indicating the structural (quantum) based influential/detrimental role on bio-/eco- effect in a causal manner rather than by simple inspection of measured values; the introduced QuaSAR method is then illustrated for a study of the activity of a series of flavonoids on breast cancer resistance protein.

Keywords: EC50; QSAR; correlation factors; flavonoids; spectral paths; vector norms.

MeSH terms

  • Algorithms*
  • Antineoplastic Agents / chemistry*
  • Antineoplastic Agents / therapeutic use
  • Antineoplastic Agents / toxicity
  • Breast Neoplasms / drug therapy
  • Breast Neoplasms / metabolism
  • Breast Neoplasms / pathology
  • Cell Survival / drug effects
  • Female
  • Flavonoids / chemistry
  • Flavonoids / therapeutic use
  • Flavonoids / toxicity
  • Humans
  • MCF-7 Cells
  • Polyphenols / chemistry*
  • Polyphenols / therapeutic use
  • Quantitative Structure-Activity Relationship*


  • Antineoplastic Agents
  • Flavonoids
  • Polyphenols