In silico insight on hyaluronic acid and boron hyaluronate

SERDAROĞLU G., BOLAT M., KÖSE D. A., ÖZTEMÜR Z., KARAKUŞ N.

BULGARIAN CHEMICAL COMMUNICATIONS, cilt.57, sa.3, ss.170-174, 2025 (Scopus) identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 57 Sayı: 3
  • Basım Tarihi: 2025
  • Doi Numarası: 10.34049/bcc.57.gs-mb
  • Dergi Adı: BULGARIAN CHEMICAL COMMUNICATIONS
  • Derginin Tarandığı İndeksler: Scopus
  • Sayfa Sayıları: ss.170-174
  • Sivas Cumhuriyet Üniversitesi Adresli: Evet

Özet

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.