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    Öğe
    Sulfaguanidine-based schiff bases, synthesis, crystal structure, FT-IR, hirshfeld surface analysis, and concise computational study
    (Springer/Plenum Publishers, 2026) Iqbal, Alqadar; Tahir, Muhammad Nawaz; Ali, Asghar; Feizi-Dehnayebi, Mehran; Bilal, Hazrat; Munawar, Khurram Shahzad; Ashfaq, Muhammad
    The current work reports the synthesis of three new sulfaguanidine-based Schiff bases: (E)-N-(diaminomethylene)-4-((2-hydroxy-3-methoxybenzylidene)amino)benzenesulfonamide (DHMB), (E)-N-(diaminomethylene)-4-((2,4-dichlorobenzylidene)amino)benzenesulfonamide (DCLB), and (E)-N-(diaminomethylene)-4-((4-fluoro-2-hydroxybenzylidene)amino)benzenesulfonamide (DFHB). The synthesized derivatives were initially characterized by FT-IR spectroscopy to confirm the presence of the azomethine linkage (HC = N), a characteristic aspect of Schiff bases. Then, single-crystal XRD analysis was performed for structural elucidation. The structures of DHMB and DFHB adopt the enol tautomeric form, stabilized by intramolecular O-H & ctdot;N hydrogen bonding, whereas DCLB did not exhibit tautomerism. DFHB exists in a solvated form, while the other structures are non-solvated. Hirshfeld surface analysis reveals several intermolecular interactions, which contribute to the stabilization of the compounds in the solid state. Furthermore, molecular docking simulations and DFT calculations were employed to explore the structural, biological, and electronic characteristics of the synthesized derivatives. The HOMO-LUMO energy gap analysis indicated that DHMB has the highest reactivity, with a gap of 3.97 eV. Molecular docking against the HER2 kinase domain demonstrated that DHMB possesses the strongest binding affinity (-8.92 kcal/mol). Overall, DHMB displayed enhanced electronic properties and biological potential, suggesting its promise as a lead compound for HER2-targeted anticancer drug development.
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    Öğe
    Synthesis, structural features, computational study along with molecular docking examination of organosulfur mercaptoacetic acid based compound
    (Springer/Plenum Publishers, 2025) Osmanova, Sabiya; Kurbanova, Malahat; Ashfaq, Muhammad; Feizi-Dehnayebi, Mehran; Tahir, Muhammad Nawaz; Sahin, Onur
    We carried out a thiylating reaction of p-nitroacetophenone with thioglycolic acid. The reaction was carried out in a benzene solution, with a molar ratio of the initial components of 1:4. 1,1-bis-(carboxymethylthio)-1-p-nitrophenylethane (CTNE). Structural features are evaluated via Fourier transform infrared (FT-IR) spectroscopy, 1H NMR and single crystal X-ray diffraction (XRD) analysis. Structure is composed of an organosulfur molecule and a water molecule. Organosulfur molecule adopted non-planar conformation supported via dihedral angle of 71.3 (4)degrees among carboxylic acid groups. Supramolecular organization is primarily supported via O-H & ctdot;O bonding. Further stability of the supramolecular organization is due to pi & ctdot;pi interactions with inter-centroid separation range from 3.85 to 4.01 & Aring;. Strong and weaker interactions are evaluated via Hirshfeld surface analysis which showed that H & ctdot;O contact has highest contribution in stability of the supramolecular organization. DFT calculations at the B3PW91/6-311 + + g (2d,2p) level was employed to optimize the molecular geometry and assess the electronic properties of the synthesized compound. Highest Occupied Molecular Orbital (HOMO)- Lowest Unoccupied Molecular Orbital (LUMO) energy gap (triangle E = 4.06 eV) of the synthesized compound indicates enhanced chemical reactivity and biological potential compared to precursor molecules. Furthermore, molecular docking studies demonstrated a promising binding affinity (-7.05 kcal/mol) toward VEGFR2, stabilized through hydrogen bonding and hydrophobic interactions, suggesting potential anticancer activity through angiogenesis inhibition.