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 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.
Putz
Mihai V
MV
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.
Putz
Ana-Maria
AM
Laboratory of Computational and Structural Physical Chemistry, Chemistry Department, West University of Timişoara, Pestalozzi Street No.16, Timişoara, RO-300115, Romania.|Laboratory of Inorganic Chemistry, Timişoara Institute of Chemistry of Romanian Academy, Av. Mihai Viteazul, No.24, Timişoara RO-300223, Romania.
Lazea
Marius
M
Laboratory of Computational and Structural Physical Chemistry, Chemistry Department, West University of Timişoara, Pestalozzi Street No.16, Timişoara, RO-300115, Romania.
Ienciu
Luciana
L
Whatman, Part of GE Healthcare, Inc, 200 Park Avenue Suite 210, Florham Park, NJ 07932-1026, USA.
Chiriac
Adrian
A
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.
D000465:Algorithms; D000970:Antineoplastic Agents / Q000737:chemistry* / Q000627:therapeutic use / Q000633:toxicity; D001943:Breast Neoplasms / Q000188:drug therapy / Q000378:metabolism / Q000473:pathology; D002470:Cell Survival / Q000187:drug effects; D005260:Female; D005419:Flavonoids / Q000737:chemistry / Q000627:therapeutic use / Q000633:toxicity; D006801:Humans; D061986:MCF-7 Cells; D059808:Polyphenols / Q000737:chemistry* / Q000627:therapeutic use; D021281:Quantitative Structure-Activity Relationship
D000970:Antineoplastic Agents; D005419:Flavonoids; D059808:Polyphenols