Determination of Boron Isotopic Composition in Natural Samples by Thermal Ionization Mass Spectrometry

Thermal ionization mass spectrometry has been used for the determination of isotopic composition of boron in natural samples, like water, with an improved degree of accuracy and precision. After concentration and separation boron is treated with an excess of sodium hydroxide in order to convert it completely to sodium metaborate. The excess of sodium hydroxide present in the sample causes problems in the isotopic analysis. This excess is neutralized with 0.1M nitric acid on the filament while loading the sample by a special technique. This procedure improves the precision and accuracy of the analysis to a large extent.     

Interactions of Cationic Surfactant Cetyl-trimethyl ammonium bromide with Ammonium nitrate: Surface and Thermodynamic Studies

The study of interactions between surfactant and salt in aqueous solutions has attracted significant interest in recent years because of their widespread applications and relatively complex behavior. This work reports the systematic study of surface phenomenon and self-aggregation behavior of cationic surfactant cetyltrimethyl ammonium bromide (CTAB) with ammonium nitrate (NH\begin{document}$ _4 $\end{document}NO\begin{document}$ _3 $\end{document}) salt. Surface and thermodynamic properties of cationic surfactant CTAB with NH\begin{document}$ _4 $\end{document}NO\begin{document}$ _3 $\end{document} were investigated at different temperatures using different techniques such as conductometry and surface tensiometery. The surface tension measurement was carried out to find out the critical micelle concentration, free energy of adsorption, free energy of micellization, minimum area per molecule, and surface excess concentration. The study reveals that the process of micellization is spontaneous and exothermic in nature. Conductance measurement was carried out to determine critical micelle concentration, degree of ionization and degree of counter ion binding. Addition of NH\begin{document}$ _4 $\end{document}NO\begin{document}$ _3 $\end{document} to the surfactant solutions increase the values of degree of ionization and degree of counter ion binding, although it lowers the values of critical micelle concentration showing that the process of micellization is more favorable and spontaneous. The study is very helpful to develop better understanding about interaction between electrolyte and surfactant, which are used in many applications and in different processes (e.g., pharmaceutical, industrial foaming, drug solubilization, oil recovery, and medium for metal nanoparticle formation).     

Preprocessing Strategies for Sparse Infrared Spectroscopy: A Case Study on Cartilage Diagnostics

The aim of the study was to optimize preprocessing of sparse infrared spectral data. The sparse data were obtained by reducing broadband Fourier transform infrared attenuated total reflectance spectra of bovine and human cartilage, as well as of simulated spectral data, comprising several thousand spectral variables into datasets comprising only seven spectral variables. Different preprocessing approaches were compared, including simple baseline correction and normalization procedures, and model-based preprocessing, such as multiplicative signal correction (MSC). The optimal preprocessing was selected based on the quality of classification models established by partial least squares discriminant analysis for discriminating healthy and damaged cartilage samples. The best results for the sparse data were obtained by preprocessing using a baseline offset correction at 1800 cm⁻¹, followed by peak normalization at 850 cm⁻¹ and preprocessing by MSC.     

Optoelectronic and elastic properties of metal halides double perovskites Cs_2InBiX_6(X = F,Cl, Br,I)

Structural geometry, electronic band gaps, density of states, optical and mechanical properties of double perovskite halides Cs_2InBiX_6(X = F, Cl, Br, I) are investigated using the density functional theory. These compounds possess genuine perovskite stoichiometry, evaluated using various geometry-based indices like tolerance factor, octahedral factor, and formation energy. The fundamental electronic band gaps are direct and valued in the range 0.80–2.79 e V. These compounds have narrow band gaps(except Cs_2InBiX_6) due to strong orbital coupling of the cations. The valence band maximum and conduction band minimum are confirmed to be essentially of In 5 s and Bi 6 p characters, respectively. The splitting of Bi 6 p bands due to strong spin-orbit coupling causes reduction in the band gaps. These compounds have large dispersion in their bands and very low carrier effective masses. The substitution of halogen atoms has great influence on the optical properties. The mechanical properties reveal that Cs_2InBiX_6(X = F, Cl, Br, I) satisfy the stability criteria in cubic structures.     

Formulation Development of Mirtazapine Liquisolid Compacts: Optimization Using Central Composite Design

Mirtazapine is a tetracyclic anti-depressant with poor water solubility. The aim of this study was to improve the dissolution rate of mirtazapine by delivering the drug as a liquisolid compact. Central composite design (CCD) was employed for the preparation of mirtazapine liquisolid compacts. In this, the impacts of two independent factors, i.e., excipient ratio (carrier:coating) and different drug concentration on the response of liquisolid system were optimized. Liquisolid compacts were prepared using propylene glycol as a solvent, microcrystalline cellulose as a carrier, and silicon dioxide (Aerosil) as the coating material. The crystallinity of the formulated drug and the interactions between the excipients were examined using X-ray powder diffraction (XRD) and Fourier-transform infrared spectroscopy (FTIR), respectively. The dissolution study for the liquisolid compact was carried out as per FDA guidelines. The results showed loss of crystallinity of the mirtazapine in the formulation and was completely solubilized in non-volatile solvent and equally dispersed throughout the powder system. Moreover, drug dissolution was found to be higher in liquisolid compacts than the direct compressed conventional tablets (of mirtazapine). The liquisolid technique appears to be a promising approach for improving the dissolution of poorly soluble drugs like mirtazapine.     

Biogenic Silver Nanoparticles as a Stress Alleviator in Plants: A Mechanistic Overview

Currently, the growth and yield of crops are restrained due to an increase in the occurrence of ecological stresses globally. Biogenic generation of nanomaterials is an important step in the development of environmentally friendly procedures in the nanotechnology field. Silver-based nanomaterials are significant because of their physical, chemical, and biological features along with their plentiful applications. In addition to useful microbes, the green synthesized Ag nanomaterials are considered to be an ecologically friendly and environmentally biocompatible method for the enhancement of crop yield by easing stresses. In the recent decade, due to regular droughts, infrequent precipitation, salinity, and increased temperature, the climate alternation has changed certain ecological systems. As a result of these environmental changes, crop yield has decreased worldwide. The role of biogenic Ag nanomaterials in enhancing methylglyoxal detoxification, antioxidant defense mechanisms, and generating tolerance to stresses-induced ROS injury has been methodically explained in plants over the past ten years. However, certain studies regarding stress tolerance and metal-based nanomaterials have been directed, but the particulars of silver nanomaterials arbitrated stresses tolerance have not been well-reviewed. Henceforth, there is a need to have a good understanding of plant responses during stressful conditions and to practice the combined literature to enhance tolerance for crops by utilization of Ag nanoparticles. This review article illustrates the mechanistic approach that biogenic Ag nanomaterials in plants adopt to alleviate stresses. Moreover, we have appraised the most significant activities by exogenous use of Ag nanomaterials for improving plant tolerance to salt, low and high temperature, and drought stresses.     

Novel Carboxylic Acid-Capped Silver Nanoparticles as Antimicrobial and Colorimetric Sensing Agents

The present work reports the synthesis, characterization, and antimicrobial activities of adipic acid-capped silver nanoparticles (AgNPs@AA) and their utilization for selective detection of Hg²⁺ ions in an aqueous solution. The AgNPs were synthesized by the reduction of Ag⁺ ions with NaBH₄ followed by capping with adipic acid. Characterization of as-synthesized AgNPs@AA was carried out by different techniques, including UV–Visible spectroscopy, Fourier Transform Infrared Spectroscopy (FTIR), Scanning Electron Microscopy (SEM), X-ray diffraction (XRD), Dynamic Light Scattering (DLS), and zeta potential (ZP). In the UV–Vis absorption spectrum, the characteristic absorption band for AgNPs was observed at 404 nm. The hydrodynamic size of as-synthesized AgNPs was found to be 30 ± 5.0 nm. ZP values (−35.5 ± 2.4 mV) showed that NPs possessed a negative charge due to carboxylate ions and were electrostatically stabilized. The AgNPs show potential antimicrobial activity against clinically isolated pathogens. These AgNPs were found to be selectively interacting with Hg²⁺ in an aqueous solution at various concentrations. A calibration curve was constructed by plotting concentration as abscissa and absorbance ratio (A_Control − A_Hg/A_Control) as ordinate. The linear range and limit of detection (LOD) of Hg²⁺ were 0.6–1.6 μM and 0.12 μM, respectively. A rapid response time of 4 min was found for the detection of Hg²⁺ by the nano-probe. The effect of pH and temperature on the detection of Hg²⁺ was also investigated. The nano-probe was successfully applied for the detection of Hg²⁺ from tap and river water     

Antimicrobial Activity of Dihydroisocoumarin Isolated from Wadi Lajab Sediment-Derived Fungus Penicillium chrysogenum: In Vitro and In Silico Study

Antibiotic resistance is considered a major health concern globally. It is a fact that the clinical need for new antibiotics was not achieved until now. One of the most commonly prescribed classes of antibiotics is β-Lactam antibiotics. However, most bacteria have developed resistance against β-Lactams by producing enzymes β-Lactamase or penicillinase. The discovery of new β-Lactamase inhibitors as new antibiotics or antibiotic adjuvants is essential to avoid future catastrophic pandemics. In this study, five dihydroisocoumarin: 6-methoxy mellein (1); 5,6-dihydroxymellein (2); 6-hydroxymellein (3); 4-chloro-6-hydroxymellein (4) and 4-chloro-5,6-di-hydroxymellein (5) were isolated from Wadi Lajab sediment-derived fungus Penicillium chrysogenum, located 15 km northwest of Jazan, KSA. The elucidation of the chemical structures of the isolated compounds was performed by analysis of their NMR, MS. Compounds 1–5 were tested for antibacterial activities against Gram-positive and Gram-negative bacteria. All of the compounds exhibited selective antibacterial activity against Gram-positive bacteria Staphylococcus aureus and Bacillus licheniformis except compound 3. The chloro-dihydroisocoumarin derivative, compound 4, showed potential antimicrobial activities against all of the tested strains with the MIC value between 0.8–5.3 μg/mL followed by compound 5, which exhibited a moderate inhibitory effect. Molecular docking data showed good affinity with the isolated compounds to β-Lactamase enzymes of bacteria; NDM-1, CTX-M, OXA-48. This work provides an effective strategy for compounds to inhibit bacterial growth or overcome bacterial resistance.     

Identification of a Potential Inhibitor (MCULE-8777613195-0-12) of New Delhi Metallo-β-Lactamase-1 (NDM-1) Using In Silico and In Vitro Approaches

New Delhi metallo-β-lactamase-1 (NDM-1), expressed in different Gram-negative bacteria, is a versatile enzyme capable of hydrolyzing β-lactam rings containing antibiotics such as penicillins, cephalosporins, and even carbapenems. Multidrug resistance in bacteria mediated by NDM-1 is an emerging threat to the public health, with an enormous economic burden. There is a scarcity in the availability of specific NDM-1 inhibitors, and also a lag in the development of new inhibitors in pharmaceutical industries. In order to identify novel inhibitors of NDM-1, we screened a library of more than 20 million compounds, available at the MCULE purchasable database. Virtual screening led to the identification of six potential inhibitors, namely, MCULE-1996250788-0-2, MCULE-8777613195-0-12, MCULE-2896881895-0-14, MCULE-5843881524-0-3, MCULE-4937132985-0-1, and MCULE-7157846117-0-1. Furthermore, analyses by molecular docking and ADME properties showed that MCULE-8777613195-0-12 was the most suitable inhibitor against NDM-1. An analysis of the binding pose revealed that MCULE-8777613195-0-12 formed four hydrogen bonds with the catalytic residues of NDM-1 (His120, His122, His189, and Cys208) and interacted with other key residues. Molecular dynamics simulation and principal component analysis confirmed the stability of the NDM-1 and MCULE-8777613195-0-12 complex. The in vitro enzyme kinetics showed that the catalytic efficiency (i.e., k_cat/K_m) of NDM-1 on various antibiotics decreased significantly in the presence of MCULE-8777613195-0-12, due to poor catalytic proficiency (k_cat) and affinity (K_m). The IC₅₀ value of MCULE-8777613195-0-12 (54.2 µM) was comparable to that of a known inhibitor, i.e., D-captopril (10.3 µM). In sum, MCULE-8777613195-0-12 may serve as a scaffold to further design/develop more potent inhibitors of NDM-1 and other β-lactamases.     

Multipotent Cholinesterase Inhibitors for the Treatment of Alzheimer’s Disease: Synthesis,Biological Analysis and Molecular Docking Study of Benzimidazole-Based Thiazole Derivatives

Twenty-four analogues of benzimidazole-based thiazoles (1–24) were synthesized and assessed for their in vitro acetylcholinesterase (AChE) and butyrylcholinesterase (BuChE) inhibitory potential. All analogues were found to exhibit good inhibitory potential against cholinesterase enzymes, having IC₅₀ values in the ranges of 0.10 ± 0.05 to 11.10 ± 0.30 µM (for AChE) and 0.20 ± 0.050 µM to 14.20 ± 0.10 µM (for BuChE) as compared to the standard drug Donepezil (IC₅₀ = 2.16 ± 0.12 and 4.5 ± 0.11 µM, respectively). Among the series, analogues 16 and 21 were found to be the most potent inhibitors of AChE and BuChE enzymes. The number (s), types, electron-donating or -withdrawing effects and position of the substituent(s) on the both phenyl rings B & C were the primary determinants of the structure-activity relationship (SAR). In order to understand how the most active derivatives interact with the amino acids in the active site of the enzyme, molecular docking studies were conducted. The results obtained supported the experimental data. Additionally, the structures of all newly synthesized compounds were elucidated by using several spectroscopic methods like ¹³C-NMR, ¹H-NMR and HR EIMS.