Crystal engineering, electronic structure and docking study of bis(2-amino-6-methylpyridinium) oxalate

Jaziri E., Kanmazalp S. D., SERT Y., ÖZDEMİR M., YALÇIN B., Ben Nasr C., ...Daha Fazla

Journal of Molecular Structure, cilt.1360, 2026 (SCI-Expanded, Scopus) identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 1360
  • Basım Tarihi: 2026
  • Doi Numarası: 10.1016/j.molstruc.2025.145067
  • Dergi Adı: Journal of Molecular Structure
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Chemical Abstracts Core, Chimica, Compendex, INSPEC
  • Anahtar Kelimeler: ADMET, Hirshfeld, IR, Molecular docking, SXRD
  • Yozgat Bozok Üniversitesi Adresli: Evet

Özet

Single crystals of the novel organic salt bis(2-amino-6-methylpyridinium) oxalate were synthesized and characterized. X-ray diffraction revealed a 3D supramolecular network stabilized primarily by N–H···O hydrogen bonds. Hirshfeld surface and energy framework analyses showed that dispersive and electrostatic forces dominate the crystal packing, with significant π-π interactions and steric repulsions. Computational studies, including FMO and MEP analyses, indicated a moderate band gap and identified potential reactive sites. Molecular docking revealed a moderate but favorable binding affinity (-8.5 kcal·mol-1) for carbonic anhydrase II, comparable to that of the reference inhibitor Acetazolamide (-6.3 kcal·mol-1), suggesting that the compound may act as a potential CA-II inhibitor with stable interactions. These results highlight the compound's well-defined solid-state structure and its promising potential as a carbonic anhydrase inhibitor for pharmaceutical development