Akademik Veri Yönetim Sistemi
Bulgarian Chemical Communications, cilt.57, sa.3, ss.170-174, 2025 (Hakemli Dergi)
Hyaluronic acid (HA) and galacturonic acid (GA) core structures and their boron derivatives were investigated using in silico tools to predict/elucidate physicochemical and electronic profiles. First, geometry optimization and structural confirmation of the core structures and designed derivatives were performed at B3LYP/6-311G** level. Then, the thermochemistry, lipophilicity, and water solubility properties of the data set were determined to provide the main physicochemical profiles, which would have an essential role in early-stage drug-design research. Further, NBO analyses were performed to evaluate the important intramolecular interactions contributing to lowering of the stabilization energy.