Background Tert-butylhydroquinone (TBHQ), a synthetic antioxidant widely incorporated into edible oils, but its excessive consumption poses health risks, necessitating precise monitoring. This study presents a newly developed electrochemical sensor utilizing shock wave-treated graphitic carbon nitride (g-C3N5) aimed at the sensitive and selective identification of TBHQ. Methods The g-C3N5 was synthesized via thermal-pyrolysis of 5-aminotetrazole monohydrate and subjected to high-pressure shock wave treatment using a tabletop Reddy Tube, inducing structural modifications that enhance its electrochemical properties. Among the treated samples, g-C3N5–200 exhibited optimal performance due to the improved electron transfer and enhanced defect engineering. Comprehensive characterizations, including XRD, UV–Vis, PL, XPS, and electrochemical technique, confirmed the significantly improved electronic transport behaviour and reaction kinetics of the modified material. Significant Findings The g-C3N5–200/GCE device exhibited a broad concentration-dependent linear (0.09 – 1002.9 μM) with a high sensitivity of 3.225 μA μM-1 cm-2, and a detection capability reaching 0.01 μM, with high selectivity against potential interferents. These findings suggest the practical utility of the shock-treated g-C3N5 sensor for real-time analysis of TBHQ in complex food samples.
In recent years, nanotechnology has gained recognition as a promising field for developing nanoscale materials with enhanced functional properties. This novel study presents an economical and eco-friendly method for synthesizing magnesium-copper oxide nanoparticles (Mg–CuONPs) using Argemone mexicana leaf extract. The formation of Mg–CuONPs was confirmed by UV–Visible spectroscopy, and Fourier Transform Infrared Spectroscopy (FTIR) analysis revealed the presence of functional groups from phytochemicals that served as both reducing and stabilizing agents, and X-ray Diffraction (XRD) analysis confirmed the crystalline structure. High-Resolution Transmission Electron Microscopy (HR-TEM) analysis affirmed the spherical morphology with an average particle size of 23.98 nm, and zeta potential analysis revealed a negative surface charge (– 10 mV). The biosynthesized Mg–CuONPs displayed the highest significant antioxidant activity of ABTS (2,2′-azino-bis-(3-ethylbenzothiazoline-6-sulfonic acid) of 80.93 ± 1.27
Enterococcus faecium, a member of the ESKAPE pathogens, has become a significant clinical threat due to its rapidly increasing resistance to frontline antibiotics. This gram-positive bacterium has developed multidrug resistance through prolonged exposure to hospital environments, posing serious risks to immunocompromised patients. The present study aimed to identify novel therapeutic targets from the E. faecium genome and to explore the potential of marine natural products as anti-quorum sensing agents. A comprehensive subtractive proteomics pipeline incorporating non-human homology, essentiality, subcellular localization, druggability, and pathway uniqueness identified the accessory gene regulator A protein (AgrA) as a key target involved in quorum sensing, biofilm formation, and virulence. Following structural quality assessment, a hierarchy-based virtual screening of MNPs from the CMNPD and SPECS natural product libraries was carried out to identify potential AgrA inhibitors. The virtual screening workflow shortlisted three promising MNPs (CMNPD6428, CMNPD30814, and SPECS AE-765) with favourable binding affinities and pharmacokinetic properties. Docking scores ranged from − 7.46 to − 8.01 kcal/mol, and MM/GBSA binding free energy calculations (≤ − 50 kcal/mol) further supported their strong interactions. Pharmacokinetic evaluation indicated acceptable safety profiles. Density functional theory analysis confirmed the chemical stability and reactivity of the compounds through HOMO–LUMO energy gap assessment. Finally, 500 ns molecular dynamics simulations and principal component analysis–based free energy landscape mapping validated the structural stability and sustained binding of the identified MNPs within the AgrA binding pocket. Overall, this study highlights three promising MNPs as potential anti-quorum sensing leads against E. faecium, offering a foundation for future therapeutic development.
A new oxovanadium(IV) complex, (AG)2[VO(DPA)2]·4H2O, was synthesized in aqueous medium from diaminoguanidinium pyridine-2,6-dicarboxylate and vanadyl sulfate pentahydrate. The compound was analyzed by elemental analysis, SCXRD, PXRD, UV–visible, FT–IR, TG–DTA, and DFT calculations. SCXRD revealed that the V(IV) center crystallizes in the monoclinic system (space group P21/n) and adopts a distorted octahedral geometry with a six coordinated environment formed by two dipicolinate ligands and a terminal oxo group. Extensive hydrogen-bonding interactions involving aminoguanidinium cations and lattice water molecules generate a stable three-dimensional supramolecular network. DFT studies provided insight into the optimized geometry, Mulliken charge distribution and molecular orbitals, while HOMO–LUMO analysis indicated a 2.50 eV energy gap suggestive of ligand-to-metal charge transfer (LMCT). Thermal decomposition of the complex yielded crystalline VO2 nanoparticles, confirmed by PXRD, with an estimated crystallite size of 12.8 nm. DLS analysis exhibited a zeta potential of − 27.2 mV and an average particle size of 614.6 nm, indicating good colloidal stability. The complex also exhibited significant antibacterial and antifungal activities.
Aberrant histone deacetylase-9 (HDAC9) activity has been recorded in a plethora of malignant tumors, including gastric cancer, hepatocellular carcinoma, and non-small cell lung cancer. Despite the discovery of HDAC9 as an important pharmacological target, the non-availability of its three-dimensional structure has substantially obstructed the process of discovering potent plant-based therapeutics against it. The present study determined the tertiary structure of human HDAC9 and validated its accuracy. Following this, the binding characteristics of diverse flavonoids against HDAC9 were compared using givinostat as a reference molecule. Moreover, the dynamics of the highest affinity flavonoid and HDAC9 were also investigated in the bound state. Furthermore, the energy gap of the defined flavonoid, signifying the reactivity and kinetic stability, was quantified. We employed multiple techniques, including template-steered modeling, molecular docking, all-atom molecular dynamics, and an atomistic quantum mechanical density functional theory in tandem, for comparing the binding strength of 12 flavonoid molecules against HDAC9 using givinostat (an orphan-approved HDAC inhibitor) as the positive control. Following these procedures, it became discernible that all the flavonoid molecules exhibit stronger binding character and interaction status with this epigenetic target than givinostat. Kaempferol, a flavonol, manifested the strongest affinity among the selected flavonoids and interacted with multiple residues of the deacetylase domain of HDAC9. Similar to givinostat, kaempferol exhibited tenable stability in bound form with this acetylation-eraser enzymatic protein. Most importantly, this flavonol demonstrated higher chemical reactivity and, as such, lower kinetic stability than givinostat which is quite important from a pharmacological perspective.
