From crystal to docking: structure-based characterization and biological targeting of pan-hydroselenate hybrid
Journal of the Iranian Chemical Society, cilt.23, sa.6, 2026 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 23 Sayı: 6
- Basım Tarihi: 2026
- Doi Numarası: 10.1007/s13738-026-03491-1
- Dergi Adı: Journal of the Iranian Chemical Society
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Ultimate (EBSCO), Materials Science & Engineering Collection (ProQuest), Technology Collection (ProQuest)
- Anahtar Kelimeler: DFT calculations, Hirshfeld surface analysis, Molecular docking, Organic-inorganic hybrid, Triazinium salt
- Ondokuz Mayıs Üniversitesi Adresli: Evet
Özet
A novel organic-inorganic hybrid compound, 1-[2-pyridylazo]-2-naphthol-hydroselenate monohydrate (PANHSW), was synthesized through a proton transfer reaction between PAN and selenic acid. The structural characterization of the compound was performed using single-crystal X-ray diffraction, revealing a triclinic crystal system (space group P1̅) with layered packing stabilized by π–π stacking and hydrogen bonding interactions. Infrared (IR) spectroscopy supported the presence of key functional groups, and theoretical vibrational analysis via DFT/B3LYP/6-31G(d, p) further confirmed structural assignments. Hirshfeld surface and fingerprint plot analyses indicated that O···H/H···O and H···H interactions contribute most to the packing stability. Frontier molecular orbital, natural bond orbital, and molecular electrostatic potential analyses provided insight into the compound’s electronic behavior, suggesting significant intramolecular charge transfer and moderate electrophilic character. The HOMO–LUMO energy gap (3.39 eV) implied high kinetic stability. Additionally, molecular docking simulations were performed against four predicted protein targets: TLR9, PDE7A, AHR, and PPARG. Among these, PANH⁺ showed the most promising and functionally relevant binding with PDE7A, engaging active site residues through π–π and electrostatic interactions. Interactions with TLR9, AHR, and PPARG were found to be peripheral or outside active regions. These findings collectively highlight the structural stability and potential biological relevance of PANHSW, paving the way for future studies into its pharmacological or sensing applications.