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

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...

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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
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ISSN	1422-0067 1661-6596 1422-0067
DOI	10.3390/ijms10031193

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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.
AbstractList	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. 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) awavea and aconversion factora 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. 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.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.
Author	Putz, Mihai V. Lazea, Marius Ienciu, Luciana Putz, Ana-Maria Chiriac, Adrian
AuthorAffiliation	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; E-Mail: Luciana.ienciu@ge.com 1 Laboratory of Computational and Structural Physical Chemistry, Chemistry Department, West University of Timişoara, Pestalozzi Street No.16, Timişoara, RO-300115, Romania; E-Mails: lacrama.anamaria@cbg.uvt.ro (M.P.); laz_marius2@yahoo.com (M.L.); achiriac@cbg.uvt.ro (A.C.) 2 “Nicolas Georgescu-Roegen” Forming and Researching Center, 4th, Oituz Str., Timişoara, RO- 300086, Romania
AuthorAffiliation_xml	– name: 2 “Nicolas Georgescu-Roegen” Forming and Researching Center, 4th, Oituz Str., Timişoara, RO- 300086, Romania – name: 1 Laboratory of Computational and Structural Physical Chemistry, Chemistry Department, West University of Timişoara, Pestalozzi Street No.16, Timişoara, RO-300115, Romania; E-Mails: lacrama.anamaria@cbg.uvt.ro (M.P.); laz_marius2@yahoo.com (M.L.); achiriac@cbg.uvt.ro (A.C.) – name: 3 Laboratory of Inorganic Chemistry, Timişoara Institute of Chemistry of Romanian Academy, Av. Mihai Viteazul, No.24, Timişoara RO-300223, Romania – name: 4 Whatman, Part of GE Healthcare, Inc, 200 Park Avenue Suite 210, Florham Park, NJ 07932-1026, USA; E-Mail: Luciana.ienciu@ge.com
Author_xml	– sequence: 1 givenname: Mihai V. surname: Putz fullname: Putz, Mihai V. – sequence: 2 givenname: Ana-Maria surname: Putz fullname: Putz, Ana-Maria – sequence: 3 givenname: Marius surname: Lazea fullname: Lazea, Marius – sequence: 4 givenname: Luciana surname: Ienciu fullname: Ienciu, Luciana – sequence: 5 givenname: Adrian surname: Chiriac fullname: Chiriac, Adrian
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StartPage	1193
SubjectTerms	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
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Title	Quantum-SAR Extension of the Spectral-SAR Algorithm. Application to Polyphenolic Anticancer Bioactivity
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