Cytotoxic effect, spectroscopy, DFT, enzyme inhibition, and moleculer docking studies of some novel mesitylaminopropanols: Antidiabetic and anticholinergics and anticancer potentials
Abstract
b-Amino alcohols (2–4) used in this study were re-synthesized in accordance with our previous study. All
compounds were characterized by the combination of NMR, UV–Vis, IR experimental and theoretical
spectral data. Then, the cytotoxic activity studies of the molecules on SH-SY5Y and L-929 cell lines
showed that compound 2 has the highest activity on SH-SY5Y cells. Afterwards, the inhibition properties
of these derivatives were tested toward acetylcholinesterase (AChE) and a-Glycosidase (a-Gly) enzymes.
The studied molecules were optimized on B3LYP, HF, M062X level 3–21 g, 6–31 g, and SDD basis sets.
Molecular docking calculations were made to determine the biological activity values of the amino alcohols
against the enzymes. Finally, the drug properties of molecules were investigated by ADME/T
analysis.
