Quantum-SAR Extension of the Spectral-SAR Algorithm. Application to Polyphenolic Anticancer Bioactivity

• Published in: International journal of molecular sciences Vol. 10; no. 3; pp. 1193 - 1214
• Main Authors: Putz, Mihai V., Putz, Ana-Maria, Lazea, Marius, Ienciu, Luciana, Chiriac, Adrian
• Format: Journal Article
• Language: English
• Published: Switzerland MDPI AG 01.03.2009; Molecular Diversity Preservation International (MDPI)
• Subjects: Algorithms; Antineoplastic Agents - chemistry; Antineoplastic Agents - therapeutic use; Antineoplastic Agents - toxicity; Biological activity; Breast Neoplasms - drug therapy; Breast Neoplasms - metabolism; Breast Neoplasms - pathology; Cancer; Cell Survival - drug effects; Chemistry; Female; Flavonoids; Flavonoids - chemistry; Flavonoids - therapeutic use; Flavonoids - toxicity; Humans; MCF-7 Cells; Polyphenols - chemistry; Polyphenols - therapeutic use; Quantitative Structure-Activity Relationship; Variables; Romania; spectral paths; vector norms; EC50; correlation factors; flavonoids; QSAR
• ISSN: 1422-0067; 1661-6596; 1422-0067
• DOI: 10.3390/ijms10031193

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.