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Scholarly Publications by Integral Academia

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Start date: 2025Subject: search.filters.subject.biological activity

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    Computational Studies of Thiosemicarbazone-Based Metal Complexes and Their Biological Applications
    (MDPI, 2026) Kulsum Hashmi, Satya, Priya Mishra, Ekhlakh Veg, Tahmeena Khan, Seema Joshi
    Thiosemicarbazones are known for their versatile coordination behavior and wide-ranging applications in the field of materials science, catalysis, and medicinal chemistry. Several investigations have reported on the biological potential of transition metal complexes of TSCs. In addition, the structural, electronic, and reactive properties of these complexes are explored through computational studies using molecular docking and density functional theory (DFT). Such investigations not only support the interpretation of experimental results but also influence synthetic design by predicting the structural behavior of the complexes. In this study, we explore the computational studies of thiosemicarbazone metal complexes along with their biological activities.
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    A Brief Review on the Exploration of Nanocomposites and Their Properties Through Computational Methods for Biological Activity Evaluation
    (MDPI, 2025) Nashra Fatima,Ekhlakh Veg, Tahmeena Khan
    This brief review examines the application of various computational approaches to investigate the physicochemical and interfacial properties of nanocomposite systems. Density functional theory (DFT), a quantum-mechanical technique, examines the fundamental properties of nanomaterials. Molecular docking studies have also been explored to show how different biological macromolecules can interact and bind with the nanoparticles (NPs’) surface, along with the molecular dynamics (MDs) simulations, which further strengthen the docking findings. Furthermore, nanotoxicology, a comparatively less explored field, has also been introduced, providing an insight into the interactions between nanomaterials and the environment and biological systems, including the harmful consequences.
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    Ultrasonic-Assisted Synthesis of Zinc Oxide Nanocomposites with Substituted Thiosemicarbazide Ligands: An Overview
    (MDPI, 2025) Ekhlakh Veg, Nashra Fatima, Tahmeena Khan Tahmeena Khan ScilitPreprints.orgGoogle Scholar 1
    Metal oxide nanocomposites have gained significant attention due to their unique physicochemical properties and applications in biomedicine, catalysis, sensing, and environmental remediation. Among them, zinc oxide (ZnO) nanoparticles (NPs) are widely studied, and functionalization with thiosemicarbazide (TSC) derivatives enhances their stability, reactivity, solubility, and biocompatibility. Ultrasonic-assisted synthesis offers an eco-friendly approach, enabling rapid nucleation, uniform dispersion, and controlled particle size while promoting efficient ligand coordination. Nanocomposites are typically characterized using various spectroscopic techniques, which confirm successful functionalization. This review highlights synthesis strategies, characterization techniques, and applications of ligand-functionalized metal oxide nanocomposites in environmental, catalytic, and biological fields.