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  • Küçük Resim
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    Chemoselective synthesis, structural elucidation, antitumor activity, Hirshfeld surface, and Fukui functions analysis of new thiophene derivatives
    (Elsevier B. V., 2025) Muhsinah, Abdullatif Bin; Kheder, Nabila A.; Soliman, Saied M.; Ghabbour, Hazem A.; Elhaty, Ismail A. M.; Mahmoud, Naglaa S.; Mahmoud, Mostafa A. A.; Mabkhot, Yahia N.
    Thiophene derivatives are well known for their unique biological activities. This study describes convenient synthetic approaches to new thiophene derivatives 6 and 12. Their chemical structures were investigated using different Spectroscopic analysis techniques. In addition, the 3D structure of thiophene 6 is explored using single-crystal X-ray analysis. The molecular structure of thiophene 6 was crystallized in the monoclinic P21/c. The asymmetric unit comprises a single independent molecule, emphasizing the compound’s structural simplicity and symmetry. Hirshfeld analysis of 6 was performed where the molecular packing is dominated by H…H and O…H contacts. The percentages of the H...H and O...H contacts are 47.7 and 25.8%, respectively. Fukui analysis indicated that atoms C1, C7, and H38 in thiophene 6, and S8, C6, and C7 in thiophene 12 were identified as the most susceptible to nucleophilic attack. Electrophilic reactivity was highest at O21, O20, and S13 in thiophene 6, and at O12, N2, and S13 in thiophene 12, highlighting the influence of heteroatoms on local reactivity. The newly synthesized thiophenes were evaluated in vitro to determine their efficacy against MCF-7, HepG2, and HCT-116 cell lines using the sulforhodamine B (SRB) assay. The results showed that compound 12 possesses more potent anticancer activity than 6.
  • Küçük Resim
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    Novel 1,3-oxathiole derivatives: Efficient one-pot synthesis, antitumor efficiency, X-ray crystallographic, Hirshfeld surface, and Fukui function analysis
    (Elsevier B. V., 2025) Muhsinah, Abdullatif Bin; Kheder, Nabila A.; Soliman, Saied M.; Ghabbour, Hazem A.; Elhaty, Ismail A. M.; Gad, Nehad H.; Mabkhot, Yahia N.
    An efficient one-pot access of two novel 1,3-oxathiole derivatives namely, ethyl (Z)-2-(4-acetyl-5-methyl-1,3- oxathiol-2-ylidene)-2-cyanoacetate; 7a and ethyl (Z)-2-(1-cyano-2-ethoxy-2-oxoethylidene)-5-methyl-1,3-oxathiole-4-carboxylate; 7b is described. The title compounds were prepared from the reaction of ethyl 2-cyanoacetate with carbon disulfide and 3-chloropentane-2,4 dione or ethyl 2 chloro-3-oxobutanoate in a K2CO3/DMF mixture. Their chemical structures were fully identified and characterized using spectral (IR, NMR, MS) and Xray single-crystal structure analysis. The molecules of 7a and 7b are connected in the 3D via C–H…O and π-π stacking interactions, respectively. Using Hirshfeld analysis, the H…H, O…H, and N…H contacts dominate the molecular packing of 7a 28.3, 25.0, and 15.9 %, respectively, while 38.8, 20.3 and 15.0 % for 7b, respectively. The local reactivity was determined using Fukui functions and dual descriptor indices. According to the Fukui function, the susceptibility to nucleophilic attack was mainly detected on C2, C5, C6, and O7 in 7a, and C2, C5, and O7 in 7b The in vitro cytotoxicity of the synthesized compounds was evaluated against cancer cell lines: MCF-7 (breast cancer), HepG2 (liver cancer), and HCT116 (colorectal cancer). Compound 7a is particularly effective against HepG2 cells with an IC50 value of 7.8 ± 0.7 μg/mL and impacts MCF-7 and HCT116 with IC50 values of 26.5 ± 1.8 and 26.3 ± 1.4 μg/mL, respectively. In contrast, compound 7b has moderate activity against HepG2 but limited effect on the other two lines.