Polarity-Driven Selective Adsorption of Quercetin on Kaolinite: An Integrated DFT and Monte Carlo Study.

ABSTRACT: Quercetin's therapeutic potential is limited by its poor water solubility and rapid degradation. Natural clay minerals such as kaolinite present sustainable platforms for drug delivery, yet the molecular mechanisms of drug encapsulation are not fully understood. Specifically, the role of kaolinite's structural polarity, its hydrophilic aluminol (001) and hydrophobic siloxane (00-1) basal surfaces, in selective drug adsorption remains unexplored. This study combines Monte Carlo sampling and Density Functional Theory (DFT) to provide the first quantitative, atomistic comparison of quercetin adsorption on both kaolinite surfaces. The results demonstrate a pronounced polarity-driven selectivity. Strong, exothermic adsorption (-206.65 kJ mol^-1) occurs on the hydrophilic (001) surface

SUBMITTER: Ayad A 

PROVIDER: S-EPMC12843195 | biostudies-literature | 2026 Jan

REPOSITORIES: biostudies-literature