A novel series of M(II) complexes of 6-methylpyridine-2-carboxylic acid with 4(5)methylimidazole: Synthesis, crystal structures, α-glucosidase activity, density functional theory calculations and molecular docking

Avcı D., Altürk S., Sönmez F., Tamer Ö., Başoğlu A., Atalay Y., ...Daha Fazla

Applied Organometallic Chemistry, cilt.33, sa.7, 2019 (SCI-Expanded) identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 33 Sayı: 7
  • Basım Tarihi: 2019
  • Doi Numarası: 10.1002/aoc.4935
  • Dergi Adı: Applied Organometallic Chemistry
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Anahtar Kelimeler: 4(5)methylimidazole and 6-methylpyridine-2-carboxylic acid, DFT//HSEh1PBE, docking, XRD, FT-IR and UV–visible, α-glucosidase
  • Bilecik Şeyh Edebali Üniversitesi Adresli: Hayır

Özet

Novel complexes of 6-methylpyridine-2-carboxylic acid and 4(5)methylimidazole, namely [Mn(6-mpa)2(4(5)MeI)2] (1), [Zn(6-mpa)2(4(5)MeI)2] (2), [Cd(6-mpa)2(4(5)MeI)2] (3), [Co(6-mpa)2(4(5)MeI)2] (4), [Ni(6-mpa)2(4(5)MeI)(OAc)] (5) and [Cu(6-mpa)2(4(5)MeI)] (6), were synthesized for the first time. The structures of complexes 1–4 and complexes 5 and 6 were determined using X-ray diffraction and mass spectrometric techniques, respectively. The experimental spectral analyses for these complexes were performed using Fourier transform infrared and UV–visible techniques. The α-glucosidase inhibition activity values (IC50) of complexes 1–6 were identified in view of genistein reference compound. Moreover, the DFT/HSEh1PBE/6-311G(d,p)/LanL2DZ level was used to obtain optimal molecular geometry and vibrational wavenumbers for complexes 1–6. Electronic spectral behaviours and major contributions to the electronic transitions were investigated using TD-DFT/HSEh1PBE/6-311G(d,p)/LanL2DZ level with conductor-like polarizable continuum model and SWizard program. Finally, in order to investigate interactions between the synthesized complexes (1–6) and target protein (template structure S. cerevisiae isomaltase), a molecular docking study was carried out.