Cytotoxic effect, spectroscopy, DFT, enzyme inhibition, and moleculer docking studies of some novel mesitylaminopropanols: antidiabetic and anticholinergics and anticancer potentials
Yükleniyor...
Dosyalar
Tarih
2021
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
?-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 ?-Glycosidase (?-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. © 2021 Elsevier B.V.
Açıklama
Anahtar Kelimeler
Cell Culture, DFT, Enzyme, Molecular Docking, MTT, β-Amino Alcohols
Kaynak
Journal of Molecular Liquids
WoS Q Değeri
Q1
Scopus Q Değeri
Q1
Cilt
344
Sayı
Künye
Khalilov, A. N., Tüzün, B., Taslimi, P., Tas, A., Tuncbilek, Z., & Cakmak, N. K. (2021). Cytotoxic effect, spectroscopy, DFT, enzyme inhibition, and moleculer docking studies of some novel mesitylaminopropanols: Antidiabetic and anticholinergics and anticancer potentials. Journal of Molecular Liquids, 344. https://doi.org/10.1016/j.molliq.2021.117761
