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

Khalilov A. N., TÜZÜN B., Taslimi P., TAŞ A., TUNÇBİLEK Z., Cakmak N. K.

JOURNAL OF MOLECULAR LIQUIDS, cilt.344, 2021 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 344
  • Basım Tarihi: 2021
  • Doi Numarası: 10.1016/j.molliq.2021.117761
  • Dergi Adı: JOURNAL OF MOLECULAR LIQUIDS
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Chemical Abstracts Core, INSPEC
  • Anahtar Kelimeler: beta-Amino alcohols, MTT, DFT, Molecular docking, Enzyme, Cell culture, AMINO-ALCOHOLS, NEUROBLASTOMA, DERIVATIVES, COORDINATION, SOLUBILITY, MANAGEMENT, PATHWAY
  • Sivas Cumhuriyet Üniversitesi Adresli: Evet

Özet

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.