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    Experimental and theoretical insights about the effect of some newly designed azomethine group?contained macroheterocycles on oxidative stress and DNA repair gene profiles in neuroblastoma cell lines
    (Elsevier, 2023/8/5) Cinar, Gulcihan; Agbektas, Tugba; Huseynzada, Alakbar; Aliyeva, Gunel; Aghayev, Mirjavid; Hasanova, Ulviyya; Kaya, Savas; Chtita, Samir; Nour, Hassan; Tas, Ayca; Silig, Yavuz
    We report herein the synthesis of new azomethine group containing forty-, sixty-eight- and seventy- two-membered macroheterocyclic compounds and the investigation of their activity against the neurob- lastoma cell line. The synthesis of targeted compounds was done by condensation of dialdehydes with polyamines and their structures were investigated by 1 H and 13 C NMR and MALDI MS methods. Anti- cancer activity of these newly synthesized molecules was studied in the neuroblastoma (SH-SY5Y) cell line at eight different concentrations (1–100 μg/ml) for 24 h, 48 hrs and 72 h by MTT method. In ad- dition to it, oxidative stress (GPX1, PRDX1, CAT, SOD1, NQO1) and DNA repair (ATR, ERCC1, CDKN1A, PRKDC) gene profiles were also investigated by RT-PCR method. It was found that all synthesized compounds showed the highest activity after 72 h of incubation. PRDX1 gene expression in the case of all investi- gated compounds was found to be higher than the control group, whereas ABCB1 (MDR) gene expression increased only in the case of molecule 1. Results also demonstrate that the expression levels of GPX and SOD1 genes were high in the case of molecule 2, whereas molecule 1 manifested low expression levels of ERCC1, ATR, CDKN1A, PRKDC, GPX1, ABCB1(MDR), CAT, SOD1 and NQO1 genes. Along with experimen- tal studies, theoretical studies were also carried out. The String v11 program was used to determine the interaction of proteins involved in oxidative stress and DNA repair mechanisms with other proteins. The results of the molecular docking analysis were found to be in good agreement with the experiments.
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    In vitro and in silico evaluation of the antimicrobial and antioxidant activities of spiropyrazoline oxindole congeners
    (Elsevier, 2024) Chalkha, Mohammed; Chebbac, Khalid; Nour, Hassan; Nakkabi, Asmae; El Moussaoui, Abdelfattah; Tuzun, Burak; Bourhia, Mohammed
    The search for novel powerful antimicrobial and antioxidant agents is considered a dynamic field in medicinal chemistry. In this context, a series of spiropyrazoline indolin-3-one congeners were assessed for their in vitro bioactivities, and in-silico studies were conducted to support the experimental results. The antimicrobial screening of the spiropyrazoline oxindole congeners against the selected microbe strains (Staphylococcus aureus (CECT 976), Bacillus subtilis (DSM 6633), Escherichia coli (K12), and Candida albicans (ATCC 10231)) exhibited moderate to excellent, compared to control standard antibiotics (Ampicillin, streptomycin and fluconazole). This activity was observed to be tightly dependent upon the nature of the substituents carried by the aromatic rings. Moreover, the tested compounds showed variable dose -dependent antioxidant activity. Notably, congeners 2c, 2d and 2e exhibited a remarkable antioxidant activity, due to the positive impact of the electron-donating groups (CH3 and OCH3) on the antioxidant activity. Density functional theory (DFT) simulations were executed on the target molecules to better understand their structural and electronic properties, as well as to explain the results obtained from the antioxidant activity. The molecular docking studies showed that the studied congeners have good binding affinities and interactions with the target proteins (catalase compound II and CYP51). Moreover, the 100 ns molecular dynamics (MD) simulation analysis was conducted to follow the behavior of the complexes formed between ligand 2e and the target proteins (2CAG and 5V5Z) under in-silico physiological conditions to explore and evaluate its stability over time. MD simulation indicated a stable conformation and binding patterns in a stimulating environment of the congeners (2CAG-2e and 5V5Z-2e). The results of Petra/Osiris/Molinspiration (POM) analyses suggested that all the spiranic cycloadducts have good oral bioavailability and pharmacokinetics without any evidence of observed toxicity. Taken together, our findings provide valuable experimental and theoretical information that will be helpful for designing novel spiranic molecules with potential pharmacological applications.