Three novel Cu(II), Cd(II) and Cr(III) complexes of 6-Methylpyridine-2-carboxylic acid with thiocyanate: Synthesis, crystal structures, DFT calculations, molecular docking and alpha-Glucosidase inhibition studies

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

TETRAHEDRON, cilt.74, sa.50, ss.7198-7208, 2018 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 74 Sayı: 50
  • Basım Tarihi: 2018
  • Doi Numarası: 10.1016/j.tet.2018.10.054
  • Dergi Adı: TETRAHEDRON
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.7198-7208
  • Anahtar Kelimeler: 6-Methylpyridine-2-carboxylic acid and thiocyanate, X-ray structure elucidation, FT-IR and UV-Vis, alpha-Glucosidase inhibition, Docking, TD/DFT//HSEh1PBE, NONLINEAR-OPTICAL-PROPERTIES, DENSITY-FUNCTIONAL THEORY, AB-INITIO, VIBRATIONAL FREQUENCIES, COPPER(II) COMPLEXES, PICOLINATE COMPLEXES, TRANSITION-METAL, HARTREE-FOCK, IN-VITRO, FT-IR
  • Ondokuz Mayıs Üniversitesi Adresli: Evet

Özet

Novel complexes of 6-methylpyridine-2-carboxylic acid and thiocyanate ([Cu(NCS)(6-mpa)(2)], (1); [Cd(NCS)(6-mpa)](n), (2); [Cr(NCS)(6-mpa)(2)center dot H2O], (3)} were synthesized, and their structures were characterized by XRD analysis, FT-IR and UV-Vis spectroscopic techniques. The inhibitory activities of the synthesized complexes (1-3) on alpha-glucosidase were determined by using genistein reference compound. Furthermore, the optimized geometry and vibrational harmonic frequencies for the complexes 1-3 were obtained by DFT/HSEh1PBE/6-311G(d,p)/LanL2DZ level. Electronic spectral properties were examined by using TD-DFT/FISEh1PBE/6-311G(d,p)/LanL2DZ level with CPCM model. Additionally, major contributions to the electronic transitions were determined via Swizard program. The refractive index, linear optical and non-nonlinear optical parameters of the complexes 1-3 were investigated at HSEh1PBE/6 -311G(d,p) level. The docking studies of the complexes 1-3 to the binding site of the target protein (the template structure S. cerevisiae isomaltase are fulfilled. Lastly, natural bond orbital analysis was used to investigate inter- and intra-molecular bonding and interaction among bonds. (C) 2018 Elsevier Ltd. All rights reserved.