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Öğe Biological and in silico studies of methyl 2-(2-methoxy-2oxoethyl)-4-methylfuran-3-carboxylate as a promising antimicrobial agent(Univ Estadual Maringa, Pro-Reitoria Pesquisa Pos-Graduacao, 2025) Ganbarov, Khudaverdi; Huseynzada, Alakbar; Binate, Gaoussou; Sayin, Koray; Sadikhova, Nurlana; Ismailov, Valeh; Yusubov, NiftaliHerein, we report the biological and in silico investigations of synthesized furan derivative as a promised antimicrobial agent. The biological activity of synthesized targeted compound was investigated against opportunistic gram-positive (Bacillus mesentericus, B. subtilis and Staphylococcus aureus) and gram- negative (Acinetobacter baumannii, Escherichia coli, Klebsiella pneumoniae and Pseudomonas aeruginosa) bacteria, as well as yeast of genus Candida (C. albicans, C. guillermondii and C. tropicalis). The studied substance inhibited the growth of all bacteria and fungi at concentrations of 0.3-0.05%, whereas MIC in relation to the test organisms varied between 62.5 and 15.6 mu g mL showing the lowest value for S. aureus and A. baumannii. The obtained results were also compared with the activity of pristine antibiotics (gentamicin and fluconazole), which revealed the more potent activity of the targeted compound than that of antibiotics. Computational analyses of the studied compound are performed at M06-2X/6-31+G(d,p) level in the water. Molecular docking calculations revealed 2CCG (TMK) and 4FUV (CarO) proteins as target proteins in the case of S. aureus and A. baumannii respectively, whereas p450 cytochrome analyses demonstrated the inhibition of CYP2C9 protein. ADME properties and MM-GBSA analyses showed that the studied compound exhibits better results than pristine antibiotic as in the case of experimental analysis.Öğe Crystal Structure, Hirshfeld Surface Analysis, In-Silico and Antimycotic Investigations of Methyl 6-methyl-4-(4-nitrophenyl)-2-oxo-1,2-dihydropyrimidine-5-carboxylate(Mdpi, 2023) Huseynzada, Alakbar; Mori, Matteo; Meneghetti, Fiorella; Israyilova, Aygun; Guney, Elif; Sayin, Koray; Chiarelli, Laurent R.Herein, we report the preparation of methyl 6-methyl-4-(4-nitrophenyl)-2-oxo-1,2-dihydropyrimidine-5-carboxylate 2, obtained by the regioselective oxidative dehydrogenation of the dihydropyrimidine derivative 1 in the presence of cerium ammonium nitrate. The structure of compound 2 was investigated by single-crystal X-ray diffraction (SC-XRD), which allowed the determination of its tautomeric form. Moreover, the presence of non-covalent interactions and their impact on the crystal structure were analyzed. To better characterize the intermolecular contacts, the Hirshfeld surface and enrichment ratio analyses were performed. Furthermore, the antimycotic activity of compounds 1 and 2 was investigated against Candida albicans, Aspergillus flavus, and Aspergillus niger, and their efficacy was compared to that of fluconazole. Computational investigations on the putative target of the compounds provided insights to explain the better activity of 2 with respect to its synthetic precursor.Öğe Effect of azomethine group containing compounds on gene profiles in Wnt and MAPK signal patterns in lung cancer cell line: In silico and in vitro analyses(Elsevier, 2023/3/5) Agbektas, Tugba; Zontul, Cemile; Ozturk, Alpaslan; Huseynzada, Alakbar; Ganbarova, Rana; Hasanova, Ulviyya; Cinar, Gulcihan; Tas, Ayca; Kaya, Savas; Chtita, Samir; Silig, YavuzThe main aims of anticancer drug development studies is to reduce the toxicity of the developed com- pound and maximize the effectiveness, as well as the discovery of artificial and natural compounds. In recent years, scientists have accelerated their research on new molecules with anticancer activity. In re- cent years, new drugs containing the azomethine group are thought to be promising in the treatment of cancer. In this study, firstly, the synthesis of azomethine group-containing compounds, i.e. Schiff bases, which was designed theoretically, was carried out. Secondly, the application of the newly synthesized compounds 1, 2, 3 and 4 to the lung cancer cell line (A-549), followed by the determination of their anticancer activities, and finally the Wnt signaling pathway ( CSNK1A1, CTNNB1 ), MAPK signaling path- way ( DUSP1, DUSP2, DUSP4 and DUSP10 ) genes on expression levels was investigated. The compounds synthesized in our study were characterized by 1H and 13C NMR spectroscopy methods. The anticancer activities of the new synthesized molecules were determined in the A-549 lung cancer cell line using the MTT method. Expression levels of Wnt signaling pathway ( CSNK1A1, CTNNB1 ) and MAPK signaling path- way ( DUSP1, DUSP2, DUSP4 and DUSP10 ) genes were determined by RT-PCR method. In addition, A-549 cells were evaluated in terms of biochemical parameters. In addition to experimental studies, theoretical studies were carried out. Molecular docking results were found to be compatible with the experiments. Compounds 1, 2, 3 and 4 applied to cell line A-549 showed the highest activity after 72 h of incubation. As a result, it was determined that compounds 2 and 4 increased the expression of CTNNB1 and DUSP10 genes compared to the control group. It was determined that compound 4 increased the expression level of CSNK1A1, CTNNB1, DUSP1, DUSP2, DUSP4 and DUSP10 genes compared to other groups. A-549 lung can- cer cells showed a 70% reduction in GST levels in compound 1, while a 96% reduction in CAT levels in compound 1 compared to the control group. Molecular docking calculations supported the Experimental observations. Calculated binding energies provided important clues about drug efficiencies of molecules studied.Öğe In Silico and In Vitro Studies of Novel Azomethines on DNA Repair Genes in Gastric Cell Lines(MDPI, 2023/9/28) Ozturk, Alpaslan; Agbektas, Tugba; Huseynzada, Alakbar; Guliyev, Ruslan; Ganbarova, Rana; Hasanova, Ulviyya; Tas, Ayca; Erkan Sultan; Zontul, Cemile; Inandiklioglu, Nihal; Silig, YavuzWe herein report the determination of the cytotoxic activity and expression profiles of some DNArepair genes of newly synthesized azomethines in the gastric cancer cell line (AGS). The studied novel compounds were synthesized by a condensation reaction and received compounds werecharacterized by 1Hand13CNMRspectroscopymethods. Furthermore, theywereappliedtothe AGScell line at eight different concentrations (0.1–50 g/mL). Anticancer activities were determined using the MTTmethod. Expressionlevels of ATR,ERCC1, TOP2A,andABCB1genesweredetermined by the RT-PCRmethod. Biochemical parameters were also examined. The interaction of proteins with other proteins was investigated with the String v11 program. The IC50 values of compounds 1, 2, and 3 obtained after 72 h were 23.10, 8.93, and 1.58 g/mL, respectively. The results demonstrate that the cytotoxic activity of compound 3 on AGS cancer cells is higher in comparison with other molecules. It was determined that the expression levels of ATR, TOP2A, and ABCB1 genes in compounds 1, 2, and 3 were decreased compared to the control group. In addition, it was determined that ERCC1 gene expression increased in compound 3, decreased in compound 2, and remained unchanged in compound 1 (p <0.001). In AGS gastric cancer cells, a 64% decrease was detected for GST levels in compound 1, while a 38% decrease in GSH levels in compound 2. In addition, compounds 1–3 were examined at the molecular level with computational techniques and the docking studies revealed 4LN0 as a target proteinÖğe Investigation of The Effect of B-108 Contaınıng Azomethin Group On DNA Repair Gene(Sivas Cumhuriyet University, 2022) Eğilmez, Elif; Zontul, Cemile; Huseynzada, Alakbar; Aliyeva, Gunel; Hasanova, Ulviyya; Taş, Ayça; Siliğ, YavuzObjective: Cancer arises as a result of the failure of the mechanisms controlling normal division in a group of cells. It is known that some new synthesis compounds intended for use in cancer treatment have anti-fungal, anti-bacterial, anti-carcinogenic effects. In this study, it was aimed to apply the newly synthesized B-108 compound to the A-549 cell line and then to investigate the effect of this compound on the ERCC1 gene expression profile. Materials and Methods: Firstly, compound B-108 was synthesized in our study. Afterwards, this synthesized molecule was applied in eight different concentrations (1-100 μg/ml) in A-549 cell line and 3-(4,5-dimethylthiazol-2-yl)-2,5-yl for 24 hours, 48 hours and 72 hours. Anticancer activities were determined using diphenyltetrazolium bromide (MTT) method. Expression level of DNA repair gene (ERCC1) was determined using RT-PCR method. Results: As a result, it was determined that the molecule applied to the A-549 cell line showed the highest activity after 72 hours of incubation. It was observed that the ERCC1 gene expression of the molecule applied on lung cancer was lower than the control group. Discussion: Considering the current study results, low expression of ERCC1 shows that compound B-108 correlates with overall survival on lung cancer cells.Öğe Investigation of The Effect of Compound B-47/2 Containing Azomethine Group On Angiogenesis(Sivas Cumhuriyet University, 2022) Bucak, Efe Taha; Tunçbilek, Zuhal; Huseynzada, Alakbar; Aghayev, Mirjavid; Hasanova, Ulviyya; Taş, Ayça; Siliğ, YavuzObjective: Lung cancer is one of the most common cancers in the world. It is known that angiogenesis plays a role in the development and metastasis of lung cancer. Azomethine derivatives known as Schiff bases have many biological activities. In this study, we aimed to determine the anticancer activity of the newly synthesized azomethine derivative compound B-47/2 on lung cancer and to determine the effect of this component on vascular endothelial growth factor B (VEGFB) gene expression. Material and Method: Compound B-47/2 was synthesized for the first time. B-47/2 compound was applied to lung cancer cell line (A549) at varying concentrations (1-100 µg/mL) and its anticancer activity was found after 24, 48 and 72 hours incubations using the 3-Öğe Synthesis, crystal structure, Hirshfeld surface, computational and antibacterial studies of a 9-phenanthrenecarboxaldehyde-based thiodihydropyrimidine derivative(Elsevier, 2022) Huseynzada, Alakbar; Mori, Matteo; Meneghetti, Fiorella; Israyilova, Aygun; Tuzun, Gamze; Sayin, Koray; Chiarelli, Laurent R.We report herein the synthesis of a new biologically active 3,4-dihydropyrimidin-2(1H)-thione derivative ( 4 ) from 9-phenanthrenecarboxaldehyde, thiourea, and methyl acetoacetate by the Biginelli reaction. The structure of the synthesized compound was investigated by NMR spectroscopy, mass spectrometry, and elemental analysis. Moreover, to gain insight into the conformation and crystal packing, the structure of the novel dihydropyrimidine was also studied by single-crystal X-ray diffraction. The Hirshfeld surface and contact enrichment analyses were used to better understand the molecular interactions. Considering the biological activity of dihydropyrimidines, the antibacterial effect of the synthesized compound was evaluated against A. baumanii, E. coli, P.aeruginosa, K. pneumoniae, and S. aureus; interestingly, high activ-ity was detected against S. aureus. Additionally, computational studies were performed using the Gaussian package and the Maestro Schrodinger programs, and the theoretical IR and NMR spectra of compound 4 were examined. Finally, an ADME/T analysis was performed to estimate the drug-likeness of the com-pound.(c) 2022 Elsevier B.V. All rights reserved.Öğe Synthesis, nanostructuring and in silico studies of a new imine bond containing a macroheterocycle as a promising PBP-2a non-?-lactam inhibitor(Royal Soc Chemistry, 2023) Huseynzada, Alakbar; Aghayev, Mirjavid; Hajiyeva, Sarvinaz; Israyilova, Aygun; Sayin, Koray; Gasimov, Eldar; Rzayev, FuadThis study is devoted to the synthesis of a 40-membered macroheterocycle with its further nanostructuring by magnetite nanoparticles. The mentioned macroheterocycle was synthesized by the [2+2] cyclocondensation of the oxygen-containing diamine with an aromatic dialdehyde in a non-catalytic medium and with no work-up procedure. The structure of the obtained macroheterocycle was studied by H-1 and C-13 nuclear magnetic resonance spectroscopy and matrix-assisted laser desorption/ionization-time of flight mass spectrometry. Furthermore, the nanosupramolecular complex of macroheterocycles with magnetite nanoparticles was obtained and investigated by Fourier-transform infrared and ultraviolet-visible spectroscopy methods. Shifts in the infrared spectra of the nanosupramolecular complex indicate the interaction through metal-aromatic ring non-covalent bonding. The shift is also observed for the C-O-C stretching band of ether bonds. The loading rate of macroheterocycles on magnetite nanoparticles was 18.6%. The morphology of the ensemble was studied by transmission electron microscopy, which confirmed the synthesis of nanospherical particles with a diameter range of 10-20 nm. Powder X-ray diffraction analysis showed patterns of cubic Fe3O4 nanoparticles with a crystallite size equal to 9.1 nm. The macroheterocycle and its nanosupramolecular complex were tested against Klebsiella pneumoniae, Pseudomonas aeruginosa and Staphylococcus aureus. The results have shown that the created complex has shown 64 times better activity against Staphylococcus aureus in comparison with the individual macroheterocycle and 32 times better activity in comparison with the pristine antibiotic Ampicillin as a control. In addition, computational analysis of the macroheterocycle was performed at the B3LYP/6-31G level in water. Molecular docking analyses for the macroheterocycle revealed Penicillin-binding protein PBP2a (5M18) from the transpeptidase family as a target protein in Staphylococcus aureus.
