Mahatma Gandhi Central University (MGCU), is a central university located in Motihari, Bihar, India. MGCU has 7 schools and 20 academic departments. This is the second Central University in Bihar after Central University of South Bihar (CUSB).
The development of multifunctional heterocyclic scaffolds with enhanced drug-likeness and potent biological activity remains a central objective in medicinal chemistry. A series of coumarin-linked naphthoquinone-fused pyrroles (L1–L8) were evaluated through integrated physicochemical, ADMET, molecular docking, and DFT analyses to assess their drug-likeness and therapeutic potential. All compounds showed acceptable drug-like characteristics, high predicted oral absorption, and non-BBB permeability, with consistent CYP3A4 substrate behaviour and minimal toxicological alerts. Docking against antineoplastic activity (PDB ID:3HV5, selected by PASS online tool) revealed strong binding affinities (− 8.80 to − 11.10 kcal/mol), with L4, L5, L6, and L8 displaying the most favourable interaction profiles. Based on molecular docking score, we selected top 4 ligands (L4, L5, L6, and L8) for DFT calculation. DFT-based global reactivity descriptors indicated good electronic stability, with L8 exhibiting the highest electrophilicity (7.2576 eV) and charge-transfer capability (2.9386). The energy band gap for the selected ligands varies from 3.0626 to 3.3669 eV. The ionization potential, electronegativity, and electron affinity follow a decreasing order of L8 > L6> L5 > L4. MEP analysis supported their potential for strong protein interactions. NCI, RDG, ELF, and LOL analysis were also investigated. Therefore, these results identify L4, L5, L6, and L8 as promising lead candidates for further biological investigation.
Advanced smart materials are needed that can effectively mitigate electromagnetic interference (EMI) and absorb electromagnetic waves (EMW), as the growing number of electronic communication systems has exacerbated the problem of electromagnetic radiation pollution. Including conducting filler in a PVDF (polyvinylidene fluoride) matrix composite film has attracted considerable attention due to its lightweight, thin, flexible, and durable properties. A new smart tertiary PVDF-La0.7Sr0.3MnO3-Carbon Black composite film has been fabricated via a simple solvent casting method. XRD (X-ray diffraction) confirms the single-phase synthesis of La0.7Sr0.3MnO3 (LSMO), and the well-dispersed LSMO and Carbon Black (CB) in the PVDF matrix is supported by FESEM (Field Emission Scanning Electron Microscopy). Increasing the carbon black concentration enhances the beta phase, as determined by FTIR (Fourier Transform Infrared Spectroscopy), which supports the dielectric results. CB70 (PVDF - 10 wt% LSMO - 70 wt% CB) composite films exhibit a significant EMI shielding effectiveness (SE) of 30.5 dB, with the major contribution coming from SEA. Moreover, the layered structure measurement has been conducted, and it has been observed that the layered structure enhances the EMI shielding efficiency; the 3-layered structure exhibits an EMI shielding of 55.56 dB. The developed layered structure facilitates the creation of an effective next-generation smart material for mitigating harsh electromagnetic radiation pollution.
The growing use of electronic communication systems has intensified electromagnetic pollution, driving the development of advanced EMI shielding materials. In this work, a novel quaternary polymer-ceramic nano-composite was synthesized via a simple solvent casting method to create a thin, lightweight, and flexible EMI shielding film. Rietveld refinement confirmed the formation of single-phase nanomaterials. Mechanical tests showed high strength and flexibility. The dielectric constant increased with PPy (polypyrrole) content, enhancing electromagnetic radiation absorption. The composite with 16 wt% PPy achieved a maximum shielding effectiveness of 21.87 dB, with 16.73 dB from absorption and 5.13 dB from reflection. A high specific shielding effectiveness of 2858 dB center dot g-1 center dot cm2 was also recorded, surpassing many previously reported systems. These properties make the material highly suitable for use in flexible electronics, EMI shielding components, and advanced engineering fields like aerospace and automotive, where lightweight and effective shielding is crucial.
Breast cancer is the second most common cancer globally and the fourth leading cause of death among cancers. The insufficiencies of current therapies demand continuous efforts to explore novel molecules for effective treatment against cancer. Imidazoles such as tri-aryl imidazoles and benzotriazole-based compounds are known to exhibit anticancer activity against breast cancer. So we synthesized substituted 2,4,5-triphenyl imidazole (a tri-aryl imidazole) linked benzotriazole derivatives (15a-j) and evaluated their cytotoxicity against MDA-MB-231 and MCF-7 (breast cancer) cell lines with doxorubicin as the standard drug. The structures of the compounds were confirmed using H-1-NMR, C-13-NMR, and TOF MS ES+ mass spectroscopy. The compounds (15a-j) displayed anticancer activity with IC50 values ranging from 29-351 mu M. Compound 15f had the most effective anticancer activity, and produced an IC50 value of 29 +/- 3.2 mu M. The compound 15f was further tested for cell cycle analysis and apoptosis studies; it significantly blocked the cell cycle at G1 and sub-G1 phase and caused apoptosis in a dose-dependent manner. Mechanistically, the compound 15f showed a significant decrease in survivin, a marked increase in the expression of cleaved PARP, cleaved caspase 3, and cleaved caspase 9. Moreover, compound 15f was subjected to docking and molecular dynamics studies on the EGFR protein (PDB ID: 4HJO). The compound revealed a good binding affinity with the EGFR protein and formed a hydrogen bond with the Thr 830 residue of EGFR. The molecular dynamics of 100ns confirmed the stability of the protein-ligand combination. Compound 15f demonstrated promising anticancer efficacy in breast cancer cells, but further exploration and modifications are necessary to develop better active compounds.
This study proposes a lead-free hybrid electron-conducting material based solar cell. SCAPS-1D used to simulates the proposed structure FTO/TiO2-SnO2/CuBi2O4/CBTS/C. Kusachiite (CuBi2O4) serves as absorber, while CBTS and TiO2-SnO2 function as the hole-conducting material (HCM) and electron-conducting material (ECM), respectively. Carbon and FTO are used as the back and front contacts, respectively. The solar cell structure was optimized by adjusting parameters including layer thickness, doping levels, defect densities, temperature, and resistances to achieve maximum device performance. We also examine the role of HCM (with and without) in our solar cell design. The optimized kusachiite-based solar cell achieves an efficiency of 33.10 %, an open-circuit voltage of 1.4 V, a short-circuit current density of 28.7 mA/cm2, and a fill factor of 83.7 %. Notably, the device demonstrates stable efficiency up to 320 K. In addition, generation-recombination, capacitance-voltage (C-V) profiling, and Nyquist plots evaluation were used to investigate the built-in potential and defect mechanisms in the optimized solar cell structure.
