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In silico insight on hyaluronic acid and boron hyaluronate

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  • Additional Information
    • Publication Information:
      Bulgarska Akademiya na Naukite
    • Publication Date:
      2025
    • Collection:
      Sivas Cumhuriyet University Institutional Repository
    • Abstract:
      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. © 2025 Bulgarian Academy of Sciences, Union of Chemists in Bulgaria.
    • Relation:
      Bulgarian Chemical Communications; Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı; https://hdl.handle.net/20.500.12418/38408; 57; 174; 170; Q4
    • Accession Number:
      10.34049/bcc.57.GS-MB
    • Online Access:
      https://hdl.handle.net/20.500.12418/38408
      https://doi.org/10.34049/bcc.57.GS-MB
    • Rights:
      info:eu-repo/semantics/openAccess
    • Accession Number:
      edsbas.23F87BAD