Journal
JOURNAL OF MOLECULAR STRUCTURE
Volume 1233, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.molstruc.2021.130092
Keywords
beta-Lactams; Antioxidant activities; Acetylcholinesterase inhibition; Molecular docking; Computational studies
Categories
Funding
- Scientific and Technological Research Council of Turkey (TUBITAK) [115Z770]
Ask authors/readers for more resources
A convenient synthesis of novel beta-lactam derivatives with interesting pharmacological activities was described in this study. The synthesized compounds showed excellent antioxidant activity and acetylcholinesterase inhibition. Theoretical and experimental studies were conducted to compare the properties of the most potent compounds, confirming differences in bond length and energies between compounds 5a and 5b.
A convenient synthesis of some novel beta-lactam derivatives with interesting pharmacological activities was described. Some of the synthesized compounds exhibited excellent antioxidant activity and showed acetylcholinesterase inhibition. Theoretical studies were carried out on the most potent compounds 5a and 5b to compare their potential interaction with crystal structure of recombinant human acetyl cholinesterase in complex with Donepezil (PDB ID: 4EY7) and binary complex of native hAChE with Donepezil (PDBID:6O4W). The comprehensive theoretical and experimental mechanical studies of compounds 5b were compatible with its FT-IR, H-1 NMR,C-13 NMR and Mass spectral data. The optimized molecular structure and the harmonic vibrational frequencies were examined DFT/B3LYP/6-31G(d) and Hartree-Fock HF/6-31G(d) energies and the difference in bond length and energies between compounds 5a and 5b was confirmed via theoretical studies. (C) 2021 Elsevier B.V. All rights reserved.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available