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., Sonmez F., Tamer O., Basoglu A., Atalay Y., ...More

TETRAHEDRON, vol.74, no.50, pp.7198-7208, 2018 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 74 Issue: 50
  • Publication Date: 2018
  • Doi Number: 10.1016/j.tet.2018.10.054
  • Title of Journal : TETRAHEDRON
  • Page Numbers: pp.7198-7208
  • Keywords: 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

Abstract

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.