WITHDRAWN: Synthesis, characterization and computational studies of 2-amino-4-substituted thiazoles, their divalent nickel and cobalt complexes and molecular docking studies of their ligands as potent μ-opioid receptor agonists

Abstract

In this study, some 2-amino-4-substituted thiazole derivatives (TH1-TH5) and ligands (L1H and L2H) were synthesized from the reaction of TH1 and TH3 with 2-hydroxybenzaldehyde which were complexed with divalent nickel and cobalt chloride salts to yield complexes: Ni(L1H)2, Co(L1H)2, Ni(L2H)2 and Co(L2H)2. The structure of the compounds was established on the basis of analytical and spectral (1H NMR, 13C NMR and FTIR) data. Computational studies of the derivatives and molecular docking of the ligands were done to establish the potential of the ligands as µ-opioid receptor agonists. The derivatives were successfully synthesized and the total and relative total energies of the tautomeric forms indicated that the enol-imine form was the most stable, which was consistent with NMR results. Molecular docking showed that ligand L1H had the best binding energy (-6.81 Kcal/mol) with an inhibition constant of 10.25. The molecular docking results offer an insight on the structural basis for the comprehension of ligand-binding with µ-opioid receptor which can be harnessed for guiding analgesic drug design based on these derivatives.

Template Synthesis of Ni(II) and Zn(II) Complexes Derived from N2O2 Donor Symmetrical Tetradentate Ligands System: Comparative Antioxidant, Xanthine inhibitory, and Computational Studies

“…As a red colour is predominantly observed, destabilization dominates in these complexes. Previous studies of Ni and Zn complexes have shown a tendency towards square planar for the former, and octahedral and square pyramidal geometries for the latter (Sarıkavaklı et al, 2022). Two-dimensional NCI can be identified by observing well defined troughs for reduced density gradients (RDG) of close to zero for the loci in space.…”