Yazar "Khalilov, Ali N." seçeneğine göre listele

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    Cytotoxic effect, spectroscopy, DFT, enzyme inhibition, and moleculer docking studies of some novel mesitylaminopropanols: Antidiabetic and anticholinergics and anticancer potentials
    (09 October 2021) Tüzün, Burak; Çakmak, Neşe Keklikçioğlu; Tunçbilek, Zuhal; Taş, Ayhan; Taslimi, Parham; Khalilov, Ali N.
    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.
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    In vitro cytotoxicity, gene expression, bioinformatics, biochemical analysis, and in silico analysis of synthesized carbonitrile derivatives
    (Springer Wien, 2025) Tuzun, Burak; Agbektas, Tugba; Naghiyev, Farid N.; Tas, Ayca; Zontul, Cemile; Ozum, Unal; Khalilov, Ali N.
    In this work, an efficient single-step green synthesis protocol of 2,3,4,4a-tetrahydroisoquinoline-5,7-dicarbonitriles was applied with the purpose of their biological activity studies. It was found that the cytotoxic activities of 2,3,4,4a-tetrahydroisoquinoline-5,7-dicarbonitriles in the SHSY-5Y cancer cell line were most active after 72 h of incubation. It was determined that 1,6-diamino-4a-methyl-3-oxo-2,8-diphenyl-2,3,4,4a-tetrahydroisoquinoline-5,7-dicarbonitrile showed higher anticancer activity on SHSY-5Y cancer cells compared to other molecules. The expression levels of Myc-N, Casp2, Tp53, RAD51, BRCA2, MDM2, BAX and NF-kappa B1 genes were analyzed by RT-PCR method by applying 2,3,4,4a-tetrahydroisoquinoline-5,7-dicarbonitriles to the SHSY-5Y neuroblastoma cancer cell line. It was observed that there were differences in expression levels between study groups and all differences were found to be statistically significant (p < 0.000). Bioinformatics analysis was performed using the STRING v 11 Protein interaction tool. When the molecules in the SHSY-5Y cell line were compared to the control group, an 80% increase in GSH levels was observed in 1,6-diamino-4a-methyl-3-oxo-2,8-diphenyl-2,3,4,4a-tetrahydroisoquinoline-5,7-dicarbonitrile and 1,6-diamino-8-(4-chlorophenyl)-4a-methyl-3-oxo-2-phenyl-2,3,4,4a-tetrahydroisoquinoline-5,7-dicarbonitrile groups. SOD enzyme activity increased significantly in the former group compared to the control and other groups. LDH activity was detected at a higher rate in this cell line compared to the control group. Calculations were made for 2,3,4,4a-tetrahydroisoquinoline-5,7-dicarbonitriles using the Gaussian software package on B3LYP, HF, and M06-2 x levels with the 6-31++g(d,p) basis sets. The activities of the 2,3,4,4a-tetrahydroisoquinoline-5,7-dicarbonitriles found in the study against SH-SY5Y protein (2F37, 3PBL and 5WIV), comparison has been made. MM/GBSA methods are calculated binding free energy for all molecule and 3PBL protein. Afterwards, ADME/T analysis was performed to examine the effects of the molecules on human metabolism.
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    Synthesis, crystal structure, Hirshfeld surface analyses, and DFT studies of ( S )-2-(3,5-di- tert- butyl-4-hydroxyphenyl)-3,3-diethoxy-1-phenylpropan-1-one
    (Elsevier, 2024) Khalilov, Ali N.; Cisterna, Jonathan; Cardenas, Alejandro; Tuzun, Burak; Erkan, Sultan; V. Gurbanov, Atash; Brito, Ivan
    An important finding is that the ketalization of 2-bromo-3-(3,5-di-tert-butyl-4-hydroxyphenyl)-1-phenylprop-2en-1-one in the presence of amine has been presented. The structure of obtained 2-(3,5-di-tert-butyl-4hydroxyphenyl)-3,3-diethoxy-1-phenylpropan-1-one is fully characterized by IR, MS, 1 H, 13 C NMR spectrometry, as well as X-ray diffractometry. Experimental spectrum values of the molecule were compared with experimental data. Optimized structures of the molecule were obtained on the B3LYP, HF, M062X methods and 6 - 31 ++ G (d,p) basis set. Additionally, Hirshfeld surface analyses was performed in order to obtain information about the interactions in the crystal packing.