Cytotoxic effect, spectroscopy, DFT, enzyme inhibition, and moleculer docking studies of some novel mesitylaminopropanols: Antidiabetic and anticholinergics and anticancer potentials

beta-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 alpha-Glycosidase (alpha-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. (C) 2021 Elsevier B.V. All rights reserved.

Automated summary

In this study, beta-amino alcohols were re-synthesized and characterized using experimental and theoretical spectral data. Compound 2 showed the highest cytotoxic activity on SH-SY5Y cells. The inhibition properties of the derivatives on AChE and alpha-Gly enzymes were also investigated.