Journal
TETRAHEDRON
Volume 74, Issue 50, Pages 7198-7208Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.tet.2018.10.054
Keywords
6-Methylpyridine-2-carboxylic acid and thiocyanate; X-ray structure elucidation; FT-IR and UV-Vis; alpha-Glucosidase inhibition; Docking; TD/DFT//HSEh1PBE
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Funding
- Scientific and Technological Research Council of Turkey (TUBITAK) [MFAG-117F235]
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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.
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