Quantitative Structure-Activity Relationships for Human Galectin-3 Inhibitors: Insights from Quantum Chemical Interaction Energy Terms.

ABSTRACT: Human galectin-3 (hGal-3) is a target protein implicated in various diseases, including fibrosis, and several inhibitors have been identified. In this study, we investigated the quantitative structure-activity relationships (QSAR) that influence hGal-3 binding affinity of 21 inhibitors using four quantum chemical interaction energy terms: electrostatic (ES), charge transfer (CT+mix), exchange (EX), and dispersion interactions (DI). These terms were derived from high-precision fragment molecular orbital (FMO) calculations. Our analysis revealed that the binding affinity could be explained primarily by the CT+mix and DI terms. We further decomposed these terms to analyze the contributions of specific hGal-3 residues and evaluated the correlations between residue contribu

SUBMITTER: Masuda T 

PROVIDER: S-EPMC12199291 | biostudies-literature | 2025 Jun

REPOSITORIES: biostudies-literature