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 (QUAntum Nature of TUning Metabolism by SAR or even simpler as 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 (BCRP).Being used in Chemistry during the second half of twentieth century as an extended statistical analysis [1-8], the quantitative structure-activity relationship (QSAR) method had attained in recent years a special status, officially certified by European Union as the main computational tool (within the so called “in silico” approach) for the regulatory assessments of chemicals by means of non-testing methods [9-15].
