Communities in DSpace
Select a community to browse its collections.
Recent Submissions
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.
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.
Computational studies of (E)-chalcone and (E)-3-(2-hydroxyphenyl)-1-phenylprop-2-en-1-one and their metal complexes
(Book Rivers, 2026) Aakash Verma, Mohammad Imran Ahmad, Tahmeena Khan
Chalcones of various aldehydes and ketones occupy a special place among organic ligands due to the various donor atoms present in them and their ability to change their denticity depending on the starting reagents and reaction conditions. Chalcones can also be easily modified by varying the parent aldehyde or ketone used for synthesis, particularly with compounds having salitional potential coordinating sites. This chapter reports the computational studies of selected chalennes. The physionchemical parameters of the synthesized ligand and complexes were calculated using Molinspiration and SWissADME, Absorption, Distribution, Metabolism, Excretion and Toxicity (ADMET) properties were calculated using admetSAR. Physiochemical characteristics of synthesize ligands and their metal complexes were determined using Mol inspiration and Swiss ADME software. Properties like molecular weight topological polar surface area (TPSA), number of hydrogen bond donors and acceptors etc. were calculated to know the probable potential of the molecule. Some of them were having good bioavailability score and exhibited not more than two Lipinski's violations. In future these chalcones and their complexes can be used for biological activity evaluation.
Synthesis and Characterization of some Thiosemicarbazones and their Complexes
(Book Rivers, 2026) Atiya Khan, Tahmeena Khan
This chapter reports the synthesis and characterization of complexes of copper (II) and iron (II) with thiosemicarbazones of 2,4-dichlorothiosemicarbazon [Cu(C&H7C12N3S)2]SO4, [Fe(C8117Cl2N3S)2]SO4 and salicylaldehyde thiosemicarbazone [Cu(C8H9N3OS)2]SO4, [Fe(C8H9N3OS)2]SO4 have been described. The ligands and complexes were prepared through refluxing. The characterization was done by FT-IR, UV, and NMR spectroscopic techniques. The physicochemical parameters of the synthesized ligand and complexes were calculated using Molinspiration and SwissADME, Absorption, Distribution, Metabolism, Excretion and Toxicity (ADMET) properties were assessed using admetSAR. Physiochemical characteristics of synthesize ligands and their metal complexes were determined using Mol inspiration and SwissADME softwares. Properties like molecular weight topological polar surface area (IPSA), number of hydrogen bond donors and acceptors etc. were calculated to know the probable potential of molecules as lead candidates. TPSA was within the range i.e. below 102.73 A and the number of hydrogen bond donors and acceptors were also within the suggested range.
Geo-Polymerizataion with Particular Emphasis on Fly Ash for Construction Material Applications
(Book Rivers, 2026) Deepak Mallaha, Tahmeena Khana
Geo-polymers are a member of the family of inorganic polymers and are chain structures formed on the backbone of Al and Si ions. Geo- polymers are also unique in comparison to other alumino-silicate materials. Geo-polymer technology may reduce the total energy demand for producing concrete and lower the CO2 emissions into the atmosphere. This chapter explores the role of phosphate-based geopolymer blocks as potential alternatives to traditional cement- based blocks, their characteristics, synthetic routes, and their applications.