Synthesis, spectroscopic characterization, molecular docking, quantum chemical studies, topological analysis (RDG, ELF, LOL), and evaluation of antibacterial and anticancer activities of Thiomorpholinium 4-Nitrobenzoate crystalline salt G. Vijayalakshmi, J. Ilavarasi Jeyamalar, J. Jebasingh Kores, J. Shakina, B. Ravindran Durai Nayagam Journal of Molecular Structure, 2025 • The new proton-transfer crystalline salt (4-NBA-TM) was synthesized from 4-nitro benzoic acid and thiomorpholine . • Experimental studies were conducted by using FT-IR, 1 H NMR, 13 C NMR, and SCXRD. • HSA confirmed the presence of strong and weak noncovalent interactions. • FMO , MEP , NBO , NPO, Molecular Docking, and Topological studies were performed. • 4-NBA-TM exhibited significant antibacterial activity and demonstrated potent antitumor efficacy against the A549 cell line. Thiomorpholinium-4-nitrobenzoate (4-NBA-TM) was effectively synthesized, and single crystals were produced at room temperature by the gradual evaporation approach. The compound was studied using single-crystal X-ray diffraction, Infrared, 1 HNMR , and 13 CNMR spectroscopy. The substance crystallizes within the triclinic space group P-1. The compound's molecular geometry was optimized using the Density Functional Theory (DFT/B3LYP) approach and a 6–31++ G (d,p) basis set in the ground state. The improved geometric parameters correspond well with the results of the X-ray crystallographic study. The energy and charge transport properties of the compound are analyzed in terms of the highest occupied molecular orbitals (HOMOs) and lowest unoccupied molecular orbitals (LUMOs). Additionally, the molecular electrostatic potential (MEP), frontier molecular orbitals (FMOs), thermodynamic characteristics, natural bond orbital (NBO) analysis, and Mulliken charge distribution were theoretically evaluated using the same DFT/B3LYP method in the gas phase. The nature of the hydrogen bonding interactions between 4-nitrobenzoic acid and thiomorpholine was examined using the Electron Localization Function (ELF), Localized Orbital Locator (LOL), and non-covalent reduced density gradient (NCI-RDG) analysis. Hirshfeld surface analysis and associated fingerprint plots were visualized to understand the noncovalent interactions and their impact on crystal packing. The antibacterial activities against Gram-positive Staphylococcus aureus and Gram-negative Klebsiella pneumoniae exhibited strong inhibitory capability. Additionally, 4-NBA-TM demonstrated superior activity against the human cervical cancer cell line (HeLa) in bioinformatics analysis as well as in vitro and in silico anticancer investigations. The synthesized compound has also shown significant and effective biological effects in inhibiting the human lung cancer cell line A549.
Structural, optical, and electrochemical investigation on cobalt ferrite nanoparticles synthesized using Punica granatum peel extract J. Josephine Synthiya, K. Arumugapriya, R. Mary Jenila, J. Shakina Next Materials, 2025 Developing advanced electrode materials for electrochemical energy storage is crucial for next-generation supercapacitors and related applications. A simple and eco-friendly green synthesis approach is adopted to synthesize cobalt ferrite (CoFe₂O₄) nanoparticles, utilizing Punica granatum peel extract as a natural alternative to conventional hazardous chemicals typically used as stabilizing, reducing, and capping agents. This study investigates the optical, structural, and electrochemical properties of CoFe₂O₄ nanoparticles. The structural analysis conducted using X-ray diffraction (XRD) verifies the successful formation of the spinel CoFe₂O₄ phase, confirming its crystallographic structure. Scanning electron microscopy (SEM) reveals spherical, agglomerated CoFe₂O₄ nanoparticles. Energy-dispersive X-ray spectroscopy (EDAX) analysis is conducted to verify the elemental composition of Co, Fe, and O, ensuring the successful formation of CoFe₂O₄ nanoparticles. X-ray photoelectron spectroscopy (XPS) verifies the oxidation states of Co²⁺, Co³ ⁺, and Fe³ ⁺, which contribute to charge storage mechanisms. Vibrating sample magnetometry (VSM) analysis indicates the superparamagnetic behavior with a saturation magnetization of 72.99 emu/g. The cyclic voltammetry analysis exhibited quasi-rectangular curves, signifying ideal pseudocapacitive characteristics, with a capacitance value of 202 F/g. These results confirm that the bio-assisted synthesis offers a green and sustainable route for synthesizing CoFe 2 O 4 nanoparticles. Compared to conventional methods, the green synthesised CoFe₂O₄ nanoparticles with a reduced crystallite size, higher saturation magnetization, and enhanced specific capacitance, demonstrating improved structural, magnetic, and electrochemical properties. • Utilization of Punica granatum peel extract for cobalt ferrite nanoparticle synthesis. • Achieves a specific capacitance of 202 F/g, demonstrating superior charge storage capability. • Eco-friendly, plant-based synthesis reducing environmental impact. • Potential use in next-generation energy storage devices.
Multi scale plant based polymer matrix: Synthesis, biodegradation and thermal studies International Journal of Scientific and Technology Research, 2020
Identification of potential drug targets from intrinsically disordered proteins (Idps) International Journal of Scientific and Technology Research, 2019
1-Mesitylmethyl-1Hbenzotriazole 3-oxide B. Ravindran Durai Nayagam, Samuel Robinson Jebas, J. Shakina, R. Murugesan., Dieter Schollmeyer Acta Crystallographica Section E Structure Reports Online, 2010
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