Synthesis and antimicrobial assessment of Schiff base ligands and ruthenium(II) complexes: Insights from synergistic approaches, DFT and molecular docking


İpekbayrak S., Karabulut Y. K., Turhan Z. Ş., Yigittekin E. S., YILDIZ E.

Journal of Molecular Structure, cilt.1334, 2025 (SCI-Expanded) identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 1334
  • Basım Tarihi: 2025
  • Doi Numarası: 10.1016/j.molstruc.2025.141758
  • Dergi Adı: Journal of Molecular Structure
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Chemical Abstracts Core, Chimica, Compendex, INSPEC
  • Anahtar Kelimeler: Antimicrobial activity, DFT, Heteroleptic complex, Molecular docking, Schiff base
  • Çukurova Üniversitesi Adresli: Evet

Özet

Three novel Schiff bases were synthesized using o-phenylene diamine as amine derivative, cinnamaldehyde, 4-fluoro cinnamaldehyde and 2-pyridinecarboxaldehyde (L1, L2, L3 respectively), as aldehyde derivatives. Three heteroleptic Ru(II) complexes; [Ru(L1)(bpydca)(NCS)2] (1), [Ru(L2)(bpydca)(NCS)2](2) and [Ru(L3)(bpydca)(NCS)2](3) were obtained using the synthesized Schiff bases (L1, L2 and L3), 2,2′-bipyridine-4,4′-dicarboxylic acid (bpydca), thiocyanate (-NCS) ligands and Ru(III) metal salt. All structures, characterization studies were carried out using analytical and spectroscopic techniques. To determine the antimicrobial activity parameters of L1, L2, L3, bpydca ligands, 1, 2 and 3 complexes, all structures were drawn in the Gaussview 5.0 package program and transferred to the Gaussian 09 W package program in the theoretical study. Additionally, docking studies of the ligands and their complexes with E. coli were conducted. Experimental studies were performed to assess antimicrobial activity based on the theoretical insights gained. The antimicrobial effects of L1, L2, L3, bpydca ligands and ([Ru(L1)(bpydca)(NCS)2], [Ru(L2)(bpydca)(NCS)2], [Ru(L3)(bpydca)(NCS)2] complexes on Gram-positive; VRE, MRSA, Stapylococcus epidermidis, Gram-negative; Klebsiella sp., Yersinia sp., Pseudomonas aeruginosa, Bacillus subtilis, E.coli JM109, Campylobacter jejuni, bacterial cultures Candida albicans fungal culture were investigated. In vitro studies on antimicrobial activity were performed using DMSO as the solvent and the agar well diffusion method. The synthesized ligands and the metal complexes demonstrated antimicrobial activity agains pathogenic microorganisms. In addition, MIC studies were managed to determine the lowest concentration values of 1, 2 and 3 that affect microorganisms.