Yazar "Mahmoud, Naglaa S." seçeneğine göre listele

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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.
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    New thiophene derivatives: chemoselective synthesis, antitumor effectiveness, structural characterization, DFT calculations, Hirshfeld surface, and Fukui function analysis
    (BMC, CAMPUS, 4 CRINAN ST, LONDON N1 9XW, ENGLAND, 2024) Bin Muhsinah, Abdullatif; Alharbi, Mohammed M.; Kheder, Nabila Abdelshafy; Soliman, Saied M.; Ghabbour, Hazem A.; Mahmoud, Naglaa S.; Elhaty, Ismail A. M.; Mabkhot, Yahia N.
    In this study, the chemoselective synthesis of two new thiophene derivatives is presented. The structure of newly synthesized thiophenes derivatives; ethyl 4-acetyl-3-phenyl-5-(phenylamino)thiophene-2-carboxylate (5) and ethyl (E)-4-(3-(dimethylamino)acryloyl)-3-phenyl-5-(phenylamino)thiophene-2-carboxylate (8) were established using different FTIR and NMR spectral analyses. Compound 8 was isolated as single crystal and its 3D structure was determined using X-ray crystallographic analysis. Possible intermolecular interactions that control the molecular packing of 8 were elucidated using Hirshfeld topology analysis. The O…H (13.7%), H…H (55.3%) and C…C (2.3%) intermolecular interactions are the most significant. Fukui functions showed that C4 in thiophene 5 and C3 in thiophene 8 are the most reactive atoms for nucleophilic attack, while N9 in thiophene 5 and C1 in thiophene 8 are the most reactive atoms for electrophilic attack. Antitumor activity of thiophene 5 was assessed and the results showed higher activity against HepG-2 (7.46 µg/mL) compared to the HCT 116 (12.60 µg/mL) cell line.
  • Küçük Resim
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    Spectroscopic, X-Ray Crystallographic, and Hirshfeld Surface Analyses for the Investigation of Intermolecular Interactions in Carboxamide Hydrazone Hybrids
    (WILEY-V C H VERLAG GMBH, POSTFACH 101161, 69451 WEINHEIM, GERMANY, 2025) Kheder, Nabila A.; Salem, Mostafa E.; Soliman, Saied M.; Elhaty, Ismail A.; Mahmoud, Naglaa S.; Abdel-Megid, Mohamed; Dawood, Kamal M.
    The current study reports a convenient synthetic approach to carboxamide hydrazone hybrids 2a, b. Their chemical structures are investigated using infrared, nuclear magnetic resonance, and mass spectroscopies. In addition, the 3D structure of 2a is explored using single-crystal X-ray analysis, while the important intermolecular contacts are described based on the Hirshfeld analysis. Fukui function, highest occupied molecular orbitallowest unoccupied molecular orbital, molecular electrostatic potential, and Mulliken charge analysis reveal distinct electrophilic and nucleophilic regions of hydrazone 2a, and support its stability and moderate chemical reactivity. Their antimicrobial potency is also evaluated against six microbial strains. Compound 2b shows significant antibacterial activity against Staphylococcus aureus compared to Gentamicin.