Exploring interaction modes between polysaccharide-based selectors and biologically active 4,4?-bipyridines by experimental and computational analysis

In the last few years, chiral 4,4?-bipyridine derivatives have been developed for different applications in catalysis, enantioseparation science, supramolecular and theoretical chemistry by modulating activity of molecular system through introduction specific substituents heteroaromatic scaffold. More recently, biological 2?-substituted-3,3?,5,5?-tetrachloro-2-iodo-4,4?-bipyridines has explored field transthyretin (TTR) fibrillogenesis inhibition, anticancer cytotoxicity some is currently under systematic investigation. this frame, high-performance liquid chromatography (HPLC) four atropisomeric 2,2?-disubstituted-4,4?-bipyridines (R, R’ = Ar, I), which contain multiple interaction sites, such as hydrogen bonding (HB) donors acceptors, halogen bond (XB) donors, ?-extended electronic clouds, was using n-hexane (Hex)/2-propanol (2-PrOH) 90:10 v/v a mobile phase (MP), eight columns with coated immobilized amylose- cellulose-based selectors. The impact subtle structural variations analytes selectors on their mutual intermolecular interactivity evaluated terms retention (k) selectivity (?) factors. On basis, chromatographic analysis based screening integrated electrostatic potential (V) dynamics (MD) simulations computational techniques. effect temperature retention, selectivity, enantiomer elution order (EEO) amylose tris(3,5-dimethylphenylcarbamate) also considered comparing variation thermodynamic profile associated each enantioseparation. Chromatographic responses proved to be strictly dependent regions within analyte, functions interactions sites structure selector changes were significantly disclosed.