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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
Author(s) -
Avcı Davut,
Altürk Sümeyye,
Sönmez Fatih,
Tamer Ömer,
Başoğlu Adil,
Atalay Yusuf,
Zengin Kurt Belma,
Dege Necmi
Publication year - 2019
Publication title -
applied organometallic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.53
H-Index - 71
eISSN - 1099-0739
pISSN - 0268-2605
DOI - 10.1002/aoc.4935
Subject(s) - chemistry , density functional theory , crystallography , fourier transform infrared spectroscopy , polarizable continuum model , stereochemistry , computational chemistry , molecule , organic chemistry , physics , quantum mechanics , solvation
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 (IC 50 ) 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.