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

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

1, 2,* , 1, 3
1, 2
1 Laboratory of Computational and Structural Physical Chemistry, Chemistry Department, West University of Timişoara, Pestalozzi Street No.16, Timişoara, RO-300115, Romania 2 “Nicolas Georgescu-Roegen” Forming and Researching Center, 4th, Oituz Str., Timişoara, RO-300086, Romania 3 Laboratory of Inorganic Chemistry, Timişoara Institute of Chemistry of Romanian Academy, Av. Mihai Viteazul, No.24, Timişoara RO-300223, Romania 4 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 / Revised: 9 March 2009 / Accepted: 11 March 2009 / Published: 16 March 2009
(This article belongs to the Special Issue Recent Advances in QSAR/QSPR Theory)
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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 QSAR; correlation factors; vector norms; spectral paths; flavonoids; EC50
This is an open access article distributed under the Creative Commons Attribution License (CC BY) which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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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.

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