Cytotoxic effect, spectroscopy, DFT, enzyme inhibition, and moleculer docking studies of some novel mesitylaminopropanols: Antidiabetic and anticholinergics and anticancer potentials
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Date
09.10.2021Author
Keklikcioğlu Çakmak, NeşeN. Khalilov, Ali
Tüzün, Burak
Taslimi, Parham
Taş, Ayça
Tuncbilek, Zuhal
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Ali N. Khalilov ; Burak, Tüzün ; Parham, Taslimi ; Ayca, Tas ; Zuhal, Tuncbilek Nese Keklikcioglu Cakmak Organic Chemistry Department, Baku State University, Z. Khalilov Str. 23, Az 1148 Baku, Azerbaijan ‘‘Composite Materials‘‘ Scientific Research Center, Azerbaijan State Economic University (UNEC), H. Aliyev Str. 135, Az 1063 Baku, Azerbaijan Plant and Animal Production Department, Technical Sciences Vocational School of Sivas, Sivas Cumhuriyet University, Sivas, Turkey dDepartment of Biotechnology, Faculty of Science, Bartin University, 74100 Bartin, Turkey Department of Chemistry, Faculty of Science, Istinye University, Istanbul, Turkey Department of Nutrition and Diet, Faculty of Health Sciences, Sivas Cumhuriyet University, Sivas, Turkey Department of Biochemistry, Faculty of Medicine, Sivas Cumhuriyet University, Sivas, Turkey Department of Chemical Engineering, Faculty of Engineering, Sivas Cumhuriyet University, Sivas, 58140, TurkeyAbstract
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