title: A method for analysis of multicomponent systems of interacting aromatic molecules in solution.
abstract: A method has been developed for analyzing multicomponent mixtures containing N different types of noncovalently interacting aromatic molecules using spectroscopic data [nuclear magnetic resonance (NMR), UV-vis, fluorescence, circular dichroism]. The method is based on an algorithmical approach to modeling of the N-component dynamic equilibrium (N-STOCH algorithm), dealing with numbers in N-based numerical systems as analogs of molecular complexes being formed in solution. A basic property of the algorithm is the ability to incorporate any known specificity of molecular interactions without constructing complex mathematical formulas. The utility of the N-STOCH algorithm was demonstrated by using as an example the NMR investigation of the dissociation of a heteroassociation complex of two anticancer drugs on addition of caffeine.
authors.affiliation: Department of Physics, Sevastopol National Technical University, Sevastopol, 99053 Crimea, Ukraine. max_evstigneev@mail.ru
authors.forename: Maxim P
authors.initials: MP
authors.lastname: Evstigneev
authors.forename: Vladislav P
authors.initials: VP
authors.lastname: Evstigneev
authors.forename: David B
authors.initials: DB
authors.lastname: Davies
mesh_terms: D000465:Algorithms; D000970:Antineoplastic Agents / Q000494:pharmacology*; D002110:Caffeine / Q000494:pharmacology*; D002942:Circular Dichroism; D004357:Drug Synergism; D009682:Magnetic Resonance Spectroscopy; D008956:Models, Chemical; D015233:Models, Statistical; D008962:Models, Theoretical; D015394:Molecular Structure; D012996:Solutions / Q000737:chemistry*; D013050:Spectrometry, Fluorescence / Q000379:methods; D013053:Spectrophotometry; D013056:Spectrophotometry, Ultraviolet / Q000379:methods; D013816:Thermodynamics
chemical_list: D000970:Antineoplastic Agents; D012996:Solutions; D002110:Caffeine