Antimicrobial activity of ester functionalized PEPPSI–type palladium–NHC complexes and their molecular docking interactions with target proteins
Journal of Molecular Structure, cilt.1374, 2026 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 1374
- Basım Tarihi: 2026
- Doi Numarası: 10.1016/j.molstruc.2026.146805
- Dergi Adı: Journal of Molecular Structure
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Chemical Abstracts Core, Chimica, Compendex, INSPEC, Academic Search Ultimate (EBSCO), Engineering Source (EBSCO)
- Anahtar Kelimeler: Antimicrobial activity, Molecular docking, N–Heterocyclic carbene, Palladium, Single-crystal X-ray diffraction
- Yıldız Teknik Üniversitesi Adresli: Evet
Özet
In this study, two new ester-functionalized benzimidazolium salts were synthesized as N–heterocyclic carbene (NHC) ligand precursors, and four new ester-functionalized PEPPSI–type Pd–NHC complexes were subsequently prepared from these salts. The structural characterization of all newly synthesized compounds was accomplished by means of 1H NMR, 13C NMR and FT-IR spectroscopic techniques, and elemental analysis. Furthermore, the detailed structural elucidation of one of the palladium complexes (3b) was achieved through single-crystal X–ray diffraction (SC–XRD) analysis. The antimicrobial activities of the benzimidazolium salts and the PEPPSI–type Pd–NHC complexes were evaluated against Gram-positive (Staphylococcus aureus) and Gram-negative (Escherichia coli) bacterial strains, as well as the fungal strain Aspergillus niger. The antimicrobial test results were compared with those of reference drugs, and it was observed that PEPPSI–type Pd–NHC complexes exhibited activity similar to that of standard therapeutic agents under certain test conditions. Additionally, antimicrobial activity of both benzimidazolium salts and their PEPPSI–type Pd–NHC complexes were evaluated with molecular docking method against DNA Gyrase and SarA. According to the results, palladium complexes had better activity than the benzimidazolium salts, and the best interaction value was determined for complex 3b both against DNA Gyrase and SarA with -7.52 kcal/mol and -5.90 kcal/mol, respectively.