Novel Cu(II), Co(II) and Zn(II) metal complexes with mixed-ligand: Synthesis, crystal structure, alpha-glucosidase inhibition, DFT calculations, and molecular docking

AVCI D., Alturk S., Sonmez F., Tamer O., BAŞOĞLU A., ATALAY Y., ...Daha Fazla

JOURNAL OF MOLECULAR STRUCTURE, cilt.1197, ss.645-655, 2019 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 1197
  • Basım Tarihi: 2019
  • Doi Numarası: 10.1016/j.molstruc.2019.07.039
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.645-655
  • Anahtar Kelimeler: 2,2 '-dipyridylamine, 6-Methylpyridine-2-carboxylic acid, Metal ions, XRD, FT-IR and UV-Vis, alpha-Glucosidase, Docking, DFT//HSEh1PBE, DENSITY-FUNCTIONAL THEORY, NONLINEAR-OPTICAL-PROPERTIES, AB-INITIO, TRANSITION-METAL, HARTREE-FOCK, ACID, COBALT, HYPERPOLARIZABILITIES, 6-METHYLPICOLINATE, POTENTIALS
  • Ondokuz Mayıs Üniversitesi Adresli: Evet

Özet

Novel Cu(II), Co(II) and Zn(II) metal complexes containing 6-methylpyridine-2-carboxylic acid and 2,2'-dipyridylamine {[Cu(6-mpa)(dipya)(OAc)] center dot 3H(2)O (1), [Co(6-mpa)(dipya)Cl-2]center dot 2H(2)O (2), [Zn(6-mpa)(2)(dipya)] (3)} were synthesized for the first time. Their structural and spectroscopic analyses were performed by XRD, LC-MS/MS, FT-IR and UV-Vis spectroscopic techniques. The DFT/HSEh1PBE/6 -311G(d,p)/LanL2DZ level was also used to obtain optimal molecular geometry, vibrational wave-numbers, electronic spectral behaviors and major contributions to the electronic transitions for the complexes 1-3. Their effects on alpha-glucosidase activity were evaluated. All complexes inhibited alpha-glucosidase with the IC(50 )values ranging from 513.10 to >600 mu M. Finally, in order to display interactions between the synthesized complexes (1-3) and target protein (the template structure S. cerevisiae isomaltase), the molecular docking study was fulfilled. (C) 2019 Elsevier B.V. All rights reserved.