Author

J. Požar

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Open access Aug 2026

Molecular Recognition of Steroids and Bile Salts by Substituted Cyclodextrins: The Influence of Gonane Isomerism and Rim Functionalization on Complexation Thermodynamics

Rim functionalization is what makes cyclodextrins pharmaceutically usable, yet how the type and degree of substitution influence steroid recognition has been established almost solely for conjugated bile salts. Using isothermal titration calorimetry and 1H NMR, we determined the complexation thermodynamics of neutral a...

Andrea Usenik, Stella Katovčić, J. Požar · Molecules · 0 citations

Open access Sep 2026

Comparative computational and thermodynamic study of cation complexation by tetra-O-2-oxopropyl-substituted calix[4]arene atropisomers.

The binding of alkali and alkaline earth metal cations by 1,2-alternate (L12) and 1,3-alternate (L13) conformational isomers of a lower-rim calix[4]arene ketone derivative was investigated in vacuo and in explicit acetonitrile and methanol solvents by means of classical molecular dynamics simulations and quantum chemic...

Matija Modrušan, Jakov Borovec, Andrea Usenik et al. · Physical Chemistry, Chemical... · 0 citations