In vitro cytotoxic effects, in silico studies, some metabolic enzymes inhibition, and vibrational spectral analysis of novel β-amino alcohol compounds
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Date
2023/2/5Author
Tas, AycaTüzün,Burak
Khalilov, Ali N
Taslimi, Parham
Agbektas, Tugba
Keklikcioglu Cakmak, Nese
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In this study, an efficient single-step method for the preparation of β-amino alcohols ( 1 –3 ) in aqueous
media was applied. The aim was to investigate the cytotoxic activity of Compounds 1, 2 and 3 in neu-
roblastoma SH-SY5Y cell line and mouse fibroblast l -929 cell lines. Cytotoxic activities of compounds
1, 2 and 3 in this cell lines were also determined by MTT method. Cells were incubated with differ-
ent concentrations of Compound 3 showed the highest cytotoxic activity in SHY5Y cells at an IC50 dose
of 13.01 ±0.87 μM at 72 h compared to other compounds. Compound 3 was determined to have lower
cytotoxic activity in l -929 cells. The chemical activities of the molecules against the B3LYP, HF, M062X
level 3–21 g, 6–31 g, and SDD basis set with the Gaussian package program and biologically against
the adenosine A(2A) receptor (PDB ID: 3PWH and 5NM4) proteins for neuroblastoma tumors cell with
the Maestro Molecular modeling platform by Schrödinger were compared. Both experimental and the-
oretical NMR, UV–vis, and IR spectra of the studied molecules were compared. ADME/T analysis was
performed to examine the drug properties of the molecules. Finally, these assayed for their activities
against metabolic enzymes acetylcholinesterase and α-glucosidase. The most potent compounds against
AChE were order compounds 3, 2 and 1 with K i values of 35.88 ±6.61, 43.75 ±8.28, and 45.34 ±3.50 μM
against AChE, respectively. The results indicated that all the synthesized compounds exhibited excellent
inhibitory activities against mentioned enzymes as compared with standard inhibitors. These inhibitors
may be candidates for drug design.