Dinuclear Copper (II) μ-Oxo Complex With Azo Ligand: Structural, Electronic, and Bioactive Insights From Experimental and Computational Studies Beauty Kumari, Khursheed Ahmad Applied Organometallic Chemistry, 2025 Cervical cancer is a distinct form of cancer that impacts women globally, with an annual occurrence of 604 thousand new cases and 341 thousand deaths. The current chemo‐therapeutic treatment is limited by drug resistance and concerns about toxicity, highlighting the need for new potent, nontoxic, and cost‐effective alternatives. In this work, we synthesized a series of barbituric acid–derived azo dye ligands ( L1 – L4 ). All four ligands were confirmed by FTIR and NMR spectroscopy. Among them, L1 forms a stable dinuclear Cu (II) complex ( B1 ), which was comprehensively characterized by UV–Vis, FTIR, SC‐XRD, EPR, TGA, and XPS. Azo groups (‐N=N‐) are reactive organic groups that interact with biomolecules like proteins and nucleic acids to contribute to the biological activity of azo substances. B1 exhibits a GI50 value of 10 μM, indicating significant anticancer potential. It also shows inhibitory properties against bacteria and fungi, suggesting potential antimicrobial impact. Hence, this current study emphasizes the anticancer and antimicrobial capabilities of the synthesized complex. Moreover, the sensitivity of B1 to fluoride ions suggests its capacity to function as a sensor. The remarkable biological activity and sensitivity of B1 indicate its potential for therapeutic and diagnostic purposes, especially in targeting resilient microbial strains, cancer cells (HeLa), and environmental screening.
Barbituric acid-derived azo dye metal complexes: Synthesis, characterization, DFT, and antimicrobial analysis Beauty Kumari, Khursheed Ahmad Applied Organometallic Chemistry, 2024 Two novel metal complexes, C1 and C2, were synthesized through the reaction of an azo dye ligand, obtained by coupling 4‐chloroaniline with 1,3‐dimethyl barbituric acid. The structure of the ligand was confirmed using Fourier‐transform infrared spectroscopy (FTIR) and Nuclear magnetic resonance (NMR). UV–Vis spectroscopy was employed to assess the ligand's sensing ability toward six different metal ions. Comprehensive characterization of the synthesized metal complexes was conducted using elemental analysis, X‐ray photoelectron spectroscopy (XPS), thermogravimetric analysis–difference thermogravimetry (TGA‐DTG), FTIR, UV–Vis spectroscopy, electron paramagnetic resonance (EPR) spectroscopy, and single‐crystal X‐ray diffraction (SC‐XRD). X‐ray analysis revealed octahedral coordination geometry with a 2:1 ligand‐to‐metal ratio and dimethylformamide (DMF) coordination with the metal atom in both complexes. Hirshfeld analysis and 2D fingerprint plots were employed to investigate supramolecular and intermolecular interactions within the crystal system. Density functional theory (DFT/B3LYP) calculations were utilized to compute energy gaps and other important theoretical features. Sensing experiments with tetrabutylammonium fluoride (TBAF) were conducted at a concentration of 1 × 10−5 M. Furthermore, the bioactivity of the synthesized metal complexes and ligand L was evaluated through molecular docking studies against Protein Data Bank (PDB IDs) 4XUY (Staphylococcus aureus) and 3BQW (Aspergillus niger). Also, antimicrobial activity was assessed using the agar well diffusion technique, revealing that complexes C1 and C2 exhibited enhanced antimicrobial activities against the tested organisms compared to the parent azo dye ligand. The computational and experimental bioactivity data are in good agreement with each other.
Design and Synthesis of Imine Derivatives: DFT, Molecular Docking and Antimicrobial Analysis Beauty Kumari, Khursheed Ahmad Chemistryselect, 2023 Fifteen imine compounds were synthesized from the condensation of ( Z )‐3‐(4‐bromophenyl)‐3‐(5‐methyl‐2‐thioxo‐1,3,4‐thiadiazol‐3(2 H )‐yl) acrylaldehyde and various derivatives of primary amine, and their crystal structure was validated by single‐crystal XRD. Hirshfeld surface studies comprehensively explore intermolecular interactions in crystal packing. A state‐of‐the‐art dual computational strategy using quantum chemistry and molecular docking methodologies illuminates the molecular structure, electronic characteristics, and bioactivity of synthesized imines. Optimized and experimental molecule geometries were compared. By the agar well diffusion method, the synthesized imines were tested for antibacterial and antifungal activity against E. Coli , S. Aureus , A. Niger , and C. Albicans respectively. Based on their biofunctions synthesized imine derivatives were tested for their ability to inhibit E. Coli , C. Albicans , and ACE2 . We observed that imine interaction energy values were excellent. We anticipate the current combination study using experiments and computational tools will attract the scientific community and inspire further in vitro and in vivo research.
Synthetic, spectral and biological activities of binuclear imidazolate-bridged complexes as Cu,Zn-SOD models possessing tris(2-aminoethyl)amine and amino acid derived ligands Journal of the Indian Chemical Society, 2016
Synthetic approach, characterization, superoxide dismutase and antimicrobial activities of imidazolate-bridged CuII-CuII, CuII-NiII and CuII-ZnII binuclear complexes with amino acid derived Schiff bases Journal of the Indian Chemical Society, 2016
Synthesis and characterization of a mononuclear and a dinuclear complex of CuII with (E)-2-((pyridine-2-yl)methyIeneamino)benzenethiol ligand Journal of the Indian Chemical Society, 2015
In vitro cytotoxic of aporphine and proaporphine alkaloids from Phoebe grandis (Ness) Merr International Journal of Pharmaceutical Sciences Review and Research, 2015
In vitro cytotoxic effect of indole alkaloids from the roots of kopsia singapurensis ridl. against the human promyelocytic leukemia (HL-60) and the human cervical cancer (HeLa) cells International Journal of Pharmaceutical Sciences Review and Research, 2015
