Mark Vimalan

Glioblastoma remains a highly invasive brain tumour with limited therapeutic options, highlighting the need for novel FGFR-targeted inhibitors. The objective of the work to explore structural characteristics, electronic behaviour and pharmacological potential of 5-(3-(4-chlorophenyl)-1-phenyl-1H-pyrazol-4-yl)-1,2,4-triazolidin-3-one (5CPTO) as a in silico-predicted FGFR-binding candidate. A combined computational and experimental strategy was employed, integrating DFT, spectroscopic analysis and computational docking studies to elucidate the structural, spectral and biological attributes of the compound. The optimized geometry showed a nearly planar molecular configuration with preservation of the aromatic framework. Experimental and theoretical FT-IR and NMR data were in close agreement, supporting the assignment of the principal functional groups. Molecular orbital analysis gave a HOMO–LUMO energy gap of 4.757 eV, consistent with moderate electronic stability and intramolecular charge-transfer characteristics. NBO analysis indicated appreciable π-electron delocalization within the molecular framework. MEP mapping and Fukui function analysis located the principal electrophilic and nucleophilic sites, while topological analysis identified covalent as well as weak non-covalent interactions involved in molecular stabilization. ADMET predictions indicated favourable oral bioavailability, low toxicity, and conformity with Lipinski’s drug-likeness criteria. Molecular docking with FGFR4 (PDB ID: 7DTZ) yielded a binding energy of -7.73 kcal/mol, with hydrogen bonds and hydrophobic contacts contributing to ligand recognition at the binding site. During the 100 ns MD simulation, the 5CPTO–FGFR4 complex maintained stable RMSD, RMSF, and radius of gyration profiles. MMPBSA calculations gave favourable binding free-energy values, with van der Waals and hydrophobic interactions making major energetic contributions. These computational findings support the structural stability, electronic characteristics, and FGFR4-binding capability of 5CPTO and provide a basis for its further evaluation through in vitro enzymatic and cell-based studies related to glioblastoma.

The solvothermal method was used to form Nickel Cobalt Oxide (NiCo ₂ O ₄ ) nanoparticles, which were then thoroughly characterized to assess the suitability for optoelectronic applications. A pure cubic inverse spinel phase with a mean crystallite size of 16 nm determined by Scherrer analysis was confirmed by X-ray diffraction (XRD). Phase purity was confirmed by Raman spectroscopy using distinctive Co–O and Ni–O vibrational modes at 495 cm ⁻¹ and 681 cm ⁻¹ , which correspond to the spinel structure’s F ₂ g and A1g symmetry modes. Selected area electron diffraction (SAED) ring patterns produced an average particle size of 18.76 nm, which was in close agreement with the XRD result and high-resolution transmission electron microscopy (HRTEM) showed well-resolved lattice fringes confirming the high crystallinity of the nanoparticles. UV–Vis spectroscopy revealed strong visible-region absorption with a direct optical band gap of 2.03 eV, suggesting improved photon harvesting capability. Dielectric spectroscopy confirmed the material’s significant polarizability by showing frequency-dependent permittivity consistent with Maxwell-Wagner interfacial polarization, with the dielectric constant rising with temperature and falling with increasing frequency. NiCo ₂ O ₄ nanoparticles are a promising option for semiconductor and optoelectronic device applications due to their visible-range band gap, high polarizability, and nanoscale crystallinity.

The MgO nanoparticles were synthesized using Azadirachta indica leaf extracts as natural reducing and stabilizing agents. XRD analysis confirmed the crystallinity of MgO nanoparticles with distinct peaks corresponding to the cubic phase and 13.74 nm crystallite sizes. FTIR spectroscopy showed a characteristic peak around 665 cm ⁻¹ , confirming the formation of Mg-O bonds, along with extra peaks which correspond to phytochemical groups from the plant extract. FESEM morphological studies exhibited nearly spherical formations with a uniform and homogeneous particle distribution. The EDX spectrum verified the elemental purity by showing only magnesium and oxygen. The UV–visible absorption peak appeared around 270 nm, and the optical band gap calculated from Tauc’s relation was approximately 4.60 eV, indicating strong optical activity. According to the findings, Azadirachta indica -assisted MgO nanoparticles are efficient, eco-friendly, recyclable and suitable for opto-electronic applications.

Pure ZnO nanoparticles, Bismuth (Bi) and Tin (Sn) co-doped ZnO nanoparticles were synthesized by co-precipitation method. Structural analysis reveals the presence of Bi, Sn and ZnO with average crystallite size varies 22–26 nm. Further, the synthesized nanoparticles were incorporated into the aged mineral oil to prepare nanofluids which were subjected to a series of tests, including Breakdown Voltage (BDV), flash point, fire point and viscosity measurements. The BDV studies show the 2% co-doped ZnO has higher BDV value (42 kV). Additionally, the flash point and fire point values of 2% co doped ZnO are 240 °C and 255 °C respectively. The findings of the study demonstrate that the 2% Bi/Sn co-doped ZnO nanoparticles significantly enhance the dielectric strength and thermal conductivity of aged mineral oil. This improvement is attributed to the increased charge carrier concentration and reduced ionization energy provided by the nanoparticles. The nanoparticles exhibit good compatibility with mineral oil, ensuring long-term stability and effectiveness. Significantly, ZnO nanoparticles doped with 2% Bi and Sn enhanced the properties of the aged mineral oil, outperforming other prepared samples. These results imply that the aged mineral oil can be efficiently revitalized and used again in transformer applications by adding ZnO nanoparticles doped with 2% Bi and Sn.