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

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

1, 2,* , 1, 3
,
1
,
4
 and
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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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 QSAR; correlation factors; vector norms; spectral paths; flavonoids; EC50
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).
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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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