Synthesis, characterization and in silico evaluation of non-aggregating, water-soluble zinc(II) Phthalocyanines bearing pyridylpropoxy substituents as potential inhibitors of protein C, PAF acetylhydrolase, and ALDH enzymes

BAŞ H., MUHAMMED M. T., AKKOÇ S., BIYIKLIOĞLU Z.

INORGANIC CHEMISTRY COMMUNICATIONS, cilt.183, 2026 (SCI-Expanded, Scopus) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 183
  • Basım Tarihi: 2026
  • Doi Numarası: 10.1016/j.inoche.2025.115872
  • Dergi Adı: INORGANIC CHEMISTRY COMMUNICATIONS
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Chemical Abstracts Core, Chimica, DIALNET
  • Karadeniz Teknik Üniversitesi Adresli: Evet

Özet

In this study, we report the synthesis and characterization of water-soluble, non-aggregating zinc(II) phthalocyanines (1a, 2a) bearing (3-pyridin-3-ylpropoxy) and (4-pyridin-3-ylpropoxy) substituents at non-peripheral positions. Compounds with high structural similarity with the synthesized compounds were reported to be inhibitors of protease activated protein C (APC), plasma platelet activating factor (PAF) acetylhydrolase, and aldehyde dehydrogenase (ALDH) enzymes. Hence, the binding potential and mode of action for the compounds to these targets were explored through molecular modeling. The docking study disclosed that the compounds have the potential to bind to the enzymes. The molecular dynamics (MD) simulation study disclosed that the resulting complexes between the target enzymes and the compounds were stable. Furthermore, the compounds are anticipated to remain inside the binding site of the enzyme structures during the simulation time.