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. (16th April 2019)

• Record Type: Journal Article
• Authors: Avcı, Davut; Altürk, Sümeyye; Sönmez, Fatih; Tamer, Ömer; Başoğlu, Adil; Atalay, Yusuf; Zengin Kurt, Belma; Dege, Necmi
• Is Part Of: Applied organometallic chemistry. Volume 33:Number 7(2019)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2019-04-16
• Subjects: 4(5)methylimidazole and 6‐methylpyridine‐2‐carboxylic acid -- DFT//HSEh1PBE -- docking -- XRD, FT‐IR and UV–visible -- α‐glucosidase; Organometallic chemistry -- Periodicals; Organometallic compounds -- Periodicals; 547.05
• DOI: 10.1002/aoc.4935
• Languages: English
• ISSNs: 0268-2605

Abstract

Abstract : 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 complexes1 –4 and complexes5 and6 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 (IC50 ) of complexes1 –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 complexes1 –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. Abstract : Novel mixed‐ligand metal complexes containing 6‐methylpyridine‐2‐carboxylic acid and 4(5)methylimidazole were synthesized, and their structures characterized by XRD, LC‐MS/MS, FT‐IR and UV‐Vis spectroscopic techniques. The a‐glucosidase inhibition activity study of the synthesized complexes 1‐6 were identified by IC50 values. In order to the binding site of the target protein (the template structure S.cerevisiae isomaltase), the docking studies of synthesized complexes are carried out