The study of the interaction of a drug with plasma protein is very important because drug-protein binding plays an important role in determination of pharm

Here, we performed first-principles density functional theory (DFT) modeling coupled with the Boltzmann transport equation to explore hydrothermally synthesized bismuth oxyhalides (BiOX, X = Cl, Br, I) nanoparticles. The correlation between BiOX crystallographic and elastic properties was established from the equation of state and elastic tensor simulations. The phonon calculations inferred the dynamical stability and infrared activity of BiOX. The Raman absorptions were reproduced in Raman tensor simulations. The field emission scanning electron microscopy revealed average particle sizes of 154, 221, and 71 nm for BiOCl, BiOBr, and BiOI, respectively. The elemental identification and chemical state analysis were performed with energy-dispersive X-ray spectroscopy and X-ray photoelectron spectroscopy. The diffuse reflectance-derived indirect electronic band gaps of BiOCl (3.54 eV), BiOBr (2.83 eV), and BiOI (1.85 eV) were modeled from the hybrid Heyd–Scuseria–Ernzerhof screened and tuned approach with long-range van der Waals interaction and relativistic spin–orbit coupling. The effective mass analysis revealed that holes in BiOCl and BiOBr are heavier than electrons, whereas the opposite holds in BiOI. High degree of anisotropy was revealed in lattice thermal transport in BiOX. The thermoelectric figure of merit ZT turned out to be 0.51, 0.76, and 1.49 near 990 K in BiOCl, BiOBr, and BiOI, respectively, indicating them as promising thermoelectric materials. The photoluminescence emissions of BiOCl, BiOBr, and BiOI were detected in the opto-electronically favorable visible ranges of 366–521, 335–658, and 393–658 nm, respectively. The theoretical electronic band alignment analysis of BiOX facilitated the straddling of the relevant redox potentials, supporting the photocatalytic degradation of rhodamine B dye. In essence, this work provides comprehensive information on functional properties of BiOX nanoparticles relevant in thermoelectric, optoelectronic, and photocatalytic applications with a combined DFT-experimental approach.

A rapid, sensitive and stability indicating ion-pair reversed-phase high-performance liquid chromatographic method was developed for simultaneous estimation of naproxen (NPX) and esomeprazole (ESP) in pharmaceutical preparations. In our study, this new method was used to overcome the instability problem of ESP during high-performance liquid chromatographic analysis in the presence of acidic drugs such as NPX. The method was validated according to ICH, FDA and USP guidelines with respect to accuracy, precision, specificity, linearity, solution stability, robustness, sensitivity and system suitability. The method was developed by using an isocratic condition of mobile phase comprising buffer [tetrabutylammonium hydroxide (0.0077 M) and n-heptane sulfonic acid–Na salt (0.002 M), pH 7.6], acetonitrile and methanol in a 60 : 20 : 20 v/v/v ratio at a flow rate of 1.5 mL/min over a C-18 (Octadecyl-silica, 5 µm, 250 × 4.6 mm) column at ambient temperature. The recovery for both drugs was found to be >99% which demonstrated the accuracy of this method. Intra- and inter-day precision studies of the new method were less than the maximum allowable limit [% relative standard deviation (RSD) ≤2.0 according to FDA]. The method showed linear response with a correlation coefficient (r²) value of 0.999 for both drugs. More importantly, ESP was quite stable in diluting solvent and mobile phase in the presence of NPX for >3 days. Therefore, it was found to be an accurate, reproducible, sensitive and highly stability-indicating method and can be successfully applied for routine analysis of simultaneous assay of NPX and ESP in pharmaceutical dosage forms.

Nanoparticles offer enhanced interactions with other materials owing to their enlarged surface area. This property makes them stronger, more stable and ideal for biomedical applications. Among the various synthetic methods for nanoparticles, biosynthetic method stands out due to its cost-effectiveness and environmentally friendly nature. In this context, we developed novel biosynthetic procedures for iron oxide and magnesium oxide nanoparticles using the extract of Hylocereus undatus (dragon fruit) peel, which acted as a reducing agent and capping agent. The biosynthesized nanoparticles were characterized using different techniques, such as ultraviolet-visible (UV-VIS) spectrophotometry, transmission electron microscopy (TEM), energy dispersive X-ray spectroscopy (EDX), Fourier-transform infrared spectroscopy (FTIR) and X-ray diffractometry (XRD). To evaluate their anticancer properties, the nanoparticles were tested on HeLa cells (derived from human cervical carcinoma) and BHK-21 cells (obtained from baby hamster kidney fibroblasts) and compared with the negative control group (dimethyl sulfoxide) and standard group (Hylocereus undatus fruit peel extract). Results showed that only less than 5% HeLa cells survived in both cases, and less than 5% and 60% BHK-21 cells survived on administering magnesium oxide and iron oxide nanoparticles, respectively, which were quite better than the results obtained for the standard and negative control groups. This study reports a safe and rapid method for the biosynthesis of iron oxide and magnesium oxide nanoparticles using Hylocereus undatus fruit peel extract and demonstrates their potential as anticancer agents. These findings suggest that iron oxide and magnesium oxide nanoparticles warrant further investigation for the development of more effective and safe anticancer drug formulations.

This current research aimed to establish the most required pharmacodynamics parameters of two transition metal complexes of an antimicrobial drug secnidazole. The spectroscopic fluorescence quenching strategy was outlined to evaluate the binding mechanism and binding affinity of nickel (II) and chromium (III) complexes of secnidazole with bovine serum albumin (BSA). The conformational modifications and the interacting patterns of the protein due to the interaction of the parent compound of the metal complexes have been investigated by molecular docking approach. The ligand-protein interactions were confirmed by the spectral quelling of the serum protein’s intensity in the presence of metal chelate of secnidazole. The quenching mechanism was an endothermic dynamic process. The calculated thermodynamic factors delineated van der Waals interactions mainly influenced the spontaneous process. The UV-fluorescence curves were studied to establish the energy transformation profile according to the Förster resonance energy transfer (FRET) theory. The double-logarithm plot exhibited the binding number that ensured the drug-protein interaction was at a 1:1 ratio. The compared binding constants dictated that both metal chelates gained higher binding affinity, longer half-life, and achieved the capacity to show the pharmacological effects by a lower dose than the parent molecule.