Quantitative insights into carbohydrate-coated gold nanoparticle-based drug delivery vehicles for QSAR advancement: Calorimetric and mechanistic studies

Abstract

Quantitative structure-activity relationship (QSAR) analysis is essential for the development of effective drug delivery vehicles in the era of Artificial Intelligence (AI). To develop this QSAR, carbohydrates with different structural features have been used to coat and make biocompatible gold nanoparticles. These carbohydrate-coated gold nanoparticles have been synthesized by chemical reduction method and characterized by UV–vis, FT-IR, DLS, and SEM techniques. For quantitative study, the interaction of these nanoparticles has been studied with biological interfaces (protein and DNA) and their structural features have correlated with thermodynamic parameters; binding constant, Gibbs free energy, enthalpy, and entropy obtained from calorimetry and fluorescence technique. To elucidate the effect of coating of carbohydrates on gold nanoparticles, interaction studies have also been done with pure carbohydrates and compared with carbohydrate-coated gold nanoparticles. For activity-relationship, these quantitative parameters have been correlated with the therapeutic efficiency of these nanoparticles in terms of drug loading and drug release studies with 5-fluorouracil (5-FU) drugs. The results suggest the importance of the CHO functional group and also the number of monomeric units in interaction studies and therapeutic efficiency. Energetics of interaction correlated with physical characteristics of different carbohydrates develop the structure-activity relationship, which assists in the development of highly effective AI-based future drug delivery vehicles.