International Journal of Molecular Sciences | |
Quantum-SAR Extension of the Spectral-SAR Algorithm. Application to Polyphenolic Anticancer Bioactivity | |
Mihai V. Putz2  Ana-Maria Putz2  Marius Lazea2  Luciana Ienciu1  | |
[1] Whatman, Part of GE Healthcare, Inc, 200 Park Avenue Suite 210, Florham Park, NJ 07932-1026, USA; E-Mail:;Laboratory of Computational and Structural Physical Chemistry, Chemistry Department, West University of Timişoara, Pestalozzi Street No.16, Timişoara, RO-300115, Romania; E-Mails: | |
关键词: QSAR; correlation factors; vector norms; spectral paths; flavonoids; EC50; | |
DOI : 10.3390/ijms10031193 | |
来源: mdpi | |
【 摘 要 】
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.
【 授权许可】
CC BY
© 2009 by the authors; licensee Molecular Diversity Preservation International, Basel, Switzerland. This article is an open-access article distributed under the terms and conditions of the Creative Commons Attribution license (
【 预 览 】
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