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Quantum-SAR Extension of the Spectral-SAR Algorithm. Application to Polyphenolic Anticancer Bioactivity
Laboratory of Computational and Structural Physical Chemistry, Chemistry Department, West University of Timişoara, Pestalozzi Street No.16, Timişoara, RO-300115, Romania
“Nicolas Georgescu-Roegen” Forming and Researching Center, 4th, Oituz Str., Timişoara, RO-300086, Romania
Laboratory of Inorganic Chemistry, Timişoara Institute of Chemistry of Romanian Academy, Av. Mihai Viteazul, No.24, Timişoara RO-300223, Romania
Whatman, Part of GE Healthcare, Inc, 200 Park Avenue Suite 210, Florham Park, NJ 07932-1026, USA
* Author to whom correspondence should be addressed.
Received: 18 January 2009; in revised form: 9 March 2009 / Accepted: 11 March 2009 / Published: 16 March 2009
Abstract: 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: QSAR; correlation factors; vector norms; spectral paths; flavonoids; EC50
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Putz, M.V.; Putz, A.-M.; Lazea, M.; Ienciu, L.; Chiriac, A. Quantum-SAR Extension of the Spectral-SAR Algorithm. Application to Polyphenolic Anticancer Bioactivity. Int. J. Mol. Sci. 2009, 10, 1193-1214.
Putz MV, Putz A-M, Lazea M, Ienciu L, Chiriac A. Quantum-SAR Extension of the Spectral-SAR Algorithm. Application to Polyphenolic Anticancer Bioactivity. International Journal of Molecular Sciences. 2009; 10(3):1193-1214.
Putz, Mihai V.; Putz, Ana-Maria; Lazea, Marius; Ienciu, Luciana; Chiriac, Adrian. 2009. "Quantum-SAR Extension of the Spectral-SAR Algorithm. Application to Polyphenolic Anticancer Bioactivity." Int. J. Mol. Sci. 10, no. 3: 1193-1214.