BMC Chemistry最新文献

The combination of hydrogel and fertilizer as slow release fertilizer hydrogel (SRFH) has become one of the most promising materials to overcome the shortcomings of conventional fertilizer by decreasing fertilizer loss rate, supplying nutrients sustainably, and lowering the frequency of irrigation. The hydrogel based on carboxymethyl cellulose (CMC) and polyacrylic acid (PAA) (CMC/PAA) was synthesized. All materials, Vinasse, hydrogel (CMC/PAA) and (Vinasse/CMC-PAA) were characterized by FTIR, XRD, and SEM. The formed hydrogel was applied to control the salinity of Vinasse to use it as a cheap and economical fertilizer. The results showed that using the prepared hydrogel with Vinasse (V/CMC-PAA) as a slow-release organic fertilizer decreased the EC value through the first six hours from 1.77 to 0.35 mmohs/cm. Also, using V/CMC-PAA can control and keep the potassium as fertilizer for 50 days. The productivity per feddan from the sugar cane crop increased by about 15%, and the number of irrigations decreased from 5 to 4 times.

Developing analytical techniques that align with green and sustainable chemistry principles is crucial in today's scientific landscape. This work introduces two innovative approaches for the simultaneous quantification of indacaterol (IND) and mometasone (MOM), a recently approved combination therapy for chronic obstructive pulmonary disease. These methods—rapid isocratic ion pair chromatography (IPC) and UV–visible spectrophotometry—demonstrate improved environmental sustainability, cost-effectiveness, and versatility compared to existing techniques. The optimized 4-min IPC method achieved excellent resolution (retention times 2.18 ± 0.1 min for IND and 3.95 ± 0.1 min for MOM), peak symmetry, and sensitivity. It utilizes a low-cost ion pair mobile phase of acetonitrile and acidified water containing 0.025% sodium dodecyl sulfate (50:50% v/v), making it suitable for laboratories with standard chromatographic instruments. The spectrophotometric approach offers two procedures: first derivative and ratio derivative methods. These serve as simplified, low-cost alternatives for resource-limited laboratories without access to advanced instruments. Both techniques feature simplified protocols that minimize extraction and fractionation steps. Comprehensive validation confirmed outstanding accuracy (98–102%) and precision (%2 <). Sustainability assessments using ComplexGAPI, AGREE, carbon footprint, BAGI, and RGB12 tools demonstrated enhanced environmental performance compared to existing methods. The IPC and spectrophotometry methods achieved greenness scores of 0.81 and 0.85, respectively, surpassing the 0.63–0.67 range of reported techniques. Additionally, they showed lower carbon footprints of 0.035 and 0.022 kg CO2 equivalent emissions per sample, compared to 0.079–0.092 kg for conventional procedures. The application of novel "blueness" and "whiteness" concepts using BAGI and RGB12 algorithms further confirmed superior sustainability, with scores of 87.5 & 90 for blueness and 88.1 & 89.8 for whiteness. Successfully applied to quantify IND and MOM in combined capsules, this work provides a model for eco-friendly pharmaceutical analysis that maintains high analytical reliability while improving sustainability metrics.

Based on a structural family of thirty-two NR2B-selective N-Methyl-D-Aspartate receptor (NMDAR) antagonists, two phenylpiperazine derivatives labeled C37 and C39 were conceived thanks to molecular modeling techniques, as novel NMDAR inhibitors exhibiting the highest analgesic activities (of pIC₅₀ order) against neuropathic pain, with excellent ADME-toxicity profiles, and good levels of molecular stability towards the targeted protein of NMDA receptor. Initially, the quantitative structure-activity relationships (QSARs) models were developed using multiple linear regression (MLR), partial least square regression (PLSR), multiple non-linear regression (MNLR), and artificial neural network (ANN) techniques, revealing that analgesic activity was strongly correlated with dipole moment, octanol/water partition coefficient, Oxygen mass percentage, electronegativity, and energy of the lowest unoccupied molecular orbital, whose the correlation coefficients of generated models were: 0.860, 0.758, 0.885 and 0.977, respectively. The predictive capacity of each model was evaluated by an external validation with correlation coefficients of 0.703, 0.851, 0.778, and 0.981 respectively, followed by a cross-validation technique with the leave-one-out procedure (CVLOO) with Q²_cv of 0.785, more than Y-randomization test, and applicability domain (AD), in addition to Fisher’s and Student’s statistical tests. Thereafter, ten novel molecules were designed based on MLR QSAR model, then predicted with their ADME-Toxicity profiles and subsequently examined for their similarity to the drug candidates. Finally, two of the most active compounds (C37 and C39) were chosen for molecular docking and molecular dynamics (MD) investigations during 100 ns of MD simulation time in complex with the targeted protein of NMDA receptor (5EWJ.pdb).

The escalating threat posed by the Monkeypox virus (MPXV) to global health necessitates the urgent discovery of effective antiviral agents, as there are currently no specific drugs available for its treatment, and existing inhibitors are hindered by toxicity and poor pharmacokinetic profiles. This study aimed to identify potent MPXV inhibitors by screening a diverse library of small molecule compounds derived from marine fungi, focusing on the viral protein VP39, a key methyltransferase involved in viral replication. An extensive virtual screening process identified four promising compounds—CMNPD15724, CMNPD28811, CMNPD30883, and CMNPD18569—alongside a control molecule. Rigorous evaluations, including re-docking, molecular dynamics (MD) simulations, and hydrogen bond analysis, were conducted to assess their inhibitory potential against MPXV VP39. CMNPD15724 and CMNPD30883, in particular, demonstrated a superior binding affinity and stable interactions within the target protein's active site throughout the MD simulations, suggesting a capacity to overcome the limitations associated with sinefungin. The stability of these VP39-compound complexes, corroborated by MD simulations, provided crucial insights into the dynamic behavior of these interactions. Furthermore, Principal Component Analysis (PCA) based free energy landscape assessments offered a detailed understanding of the dynamic conformational changes and energetic profiles underlying these compounds' functional disruption of VP39. These findings establish CMNPD15724, CMNPD28811, CMNPD30883, and CMNPD18569 as promising MPXV inhibitors and highlight marine fungi as a valuable source of novel antiviral agents. These compounds represent potential candidates for further experimental validation, advancing the development of safer and more effective therapeutic options to combat this emerging viral infection.

Doum palm and turmeric are traditional medicinal plants with a rich history of use. This study investigated the phytochemical composition, proximate analysis, and GC-MS characterization of doum palm and turmeric blends at different ratios (100%, 80:20%, 60:40%, and 50:50%) using ethanol and warm-water extracts. Phytochemical screening revealed the presence of various bioactive compounds, including alkaloids, anthraquinones, flavonoids, glycosides, saponins, tannins, terpenoids, and phenols, in the blends at ratios of 80:20%, 60:40%, and 50:50%. Alkaloids were absent in the 100% doum palm sample. Proximate analysis showed significant variations in moisture, ash, fat, and protein content among the samples. GC-MS characterization identified at most 30 phytochemical compounds in sample A and more additional 9 bioactive compounds in samples B, C and D, including two new compounds, eucalyptol and carotol, found in the doum palm-turmeric blends. These compounds have been known to possess various antioxidant and therapeutic potential. The findings suggest that doum palm and turmeric blends have improved potential health benefits due to their high content of phytochemical compounds and balanced proximate composition. Further research is warranted to determine the most effective doum palm to turmeric ratio (Optimal Blending Ratios) for specific health applications. This includes identifying the blend ratios that maximize the therapeutic benefits for particular conditions or diseases.

In this study, a new green method was developed for the synthesis of bis(indolyl)methane derivatives using electrochemical bisarylation reaction in deep eutectic solvents as a green alternative to traditional solvents and electrolytes. The effects of varying time, current, type of solvent and material of electrodes were all studied. The optimum reaction conditions involved the use of ethylene glycol/choline chloride with a ratio of 2:1 at 80 °C for 45 min. Graphite and platinum were used as cathode and anode, respectively. The newly developed method offered many advantages such as using mild reaction conditions, short reaction time and affording high product yields with a wide range of substituted aromatic aldehydes bearing electron donating or electron withdrawing substituents. In addition, the electrochemical method proved to be more effective than heating in deep eutectic solvents and afforded higher yields of products in shorter reaction time. The mechanism of the electrochemical reaction was proposed and confirmed using the cyclic voltammetry study.

Because of the great pharmacological and industrial significance of 1,3,4-thiadiazole and its related compounds, researchers are still very interested in them. For this reason, in this study, we looked at ways to create new hybrid compounds containing carboxamide and 1,3,4-thiadiazole moieties. The thioxoacetamide derivatives used to make these compounds were reacted with various alkylated reagents to produce multiple S-alkyl groups. Additionally, these compounds were reacted with aldehydes to form novel derivatives known as 5-(substituent)-N-phenyl-1,3,4-thiadiazole-2-carboxamide. Here, we used the agar well diffusion method to examine the antibacterial activity of all the produced compounds against a few pathogenic bacteria that were resistant to multiple drugs. Additionally, look into their capacity to lower inflammation through the use of bovine serum albumin in the protein denaturation procedure. The substances were characterized by spectral analysis (IR, ¹HNMR, ¹³CNMR and Elemental Analysis), and efficient as antibacterial agents against all the tested bacterial strains, except for Escherichia coli. Compounds 4a and 8c showed the highest level of inhibition zone against Gram-positive bacteria (Staph. aureus, Bacillus subtilis) at concentration 0.3, 0.4 and 0.5 mg/ml compared with ciprofloxacin at the same concentrations. The results demonstrated that every compound has significant anti-inflammatory activity. At a concentration of 250 µg/ml, compounds 3a, 4c and 8c had the highest percentage inhibition of protein denaturation when (83.24%, 86.44% and 85.14%, respectively) compared to other compounds and diclofenac sodium as reference drug. Comparing compounds 4c and 8c to ciprofloxacin and diclofenac sodium, they showed powerful antibacterial and anti-inflammatory action. Furthermore, an investigation using molecular docking against DHPS from S. aureus (PDB ID: 6CLV) showed a strong connection with the intended protein and an elevated docking score, making it a prime candidate for antibiotics.

A novel antipsychotic medication named brexpiprazole (BRX) is currently employed for the treatment of schizophrenia and other psychotic disorders. Because BRX’s molecular structure includes a benzothiophene ring, it natively fluoresces. To detect BRX with precision and speed, a flow injection-fluorometric method, which is both sensitive and selective, is recommended. The fluorescence detection was conducted at 364 nm following excitation at 326 nm to capture the strong intrinsic fluorescence of BRX. The carrier solution employed was a mixture of phosphate buffer (pH 4, 10 mM) and acetonitrile (50: 50, v/v), with a flow rate of 0.5 mL min^− 1. The calibration curve, based on peak areas, exhibited linearity within the concentration range of 20–350 ng mL^− 1, with a remarkable correlation coefficient (r²) of 0.9999. The limit of quantitation was 9.7 ng mL^− 1, and the limit of detection was found to be 3.2 ng mL^− 1. This method was applied to quantify BRX in Neopression^® tablets, achieving recovery within an acceptable range without interference from the tablet’s additives. Additionally, the proposed approach was successfully utilised to quantify the drug in spiked human plasma. The approach underwent validation following ICH requirements.

Absolute qualifications with the application of protic ionic liquids (PILs) and a recognition of the numerous thermophysical features of these materials are required in various processes. Due to the wonderful applications of these compounds and their high potential in the chemical and pharmaceutical industries, there is a particular eagerness to utilize these PILs in drug solubility and delivery area. The aim of this investigation was to explore the solubility of the acetaminophen (ACP) in three PILs base on ethanolamine laurate [(2-hydroxyethylammonium laurate [MEA]La), (bis(2-hydroxyethyl)ammonium laurate [DEA]La), and ( tris(2-hydroxyethyl)ammonium laurate [TEA]La)]. The shake flask method has been employed in this study, and the conditions were set at T = (298.15–313.15) K and atmospheric pressure. Moreover, the experimental solubility data was correlated using a variety of empirical and thermodynamic models, encompassing e-NRTL and Wilson activity coefficient models and the empirical models such as Van’t Hoff-Jouyban-Acree and Modified Apelblat-Jouyban-Acree. Their performance for the system containing [MEA]La follow the trend for activity coefficient models and empirical respectively: the Wilson > e-NRTL and Modified Apelblat–Jouyban–Acree > Van’t Hoff–Jouyban–Acree. On the other hand, [DEA]La and [TEA]La PILs followed slightly different trend for activity coefficient models and empirical respectively: the Wilson > e-NRTL and Van’t Hoff–uyban–Acree > Modified Apelblat–Jouyban–Acree. The Van’t Hoff and Gibbs equations were used to determine the thermodynamic properties of dissolution in the studied systems.

Typically, hydrogels are described as three-dimensional networks of hydrophilic polymers that are able to capture a certain mass of water within their structure. Recently, hydrogels have been widely used as drawing agents in forward osmosis (FO) desalination processes. The major aim of this study is to prepare a novel semi-interpenetrating hydrogel by crosslinking sodium alginate (SA) and polyvinyl alcohol (PVA) by using the epichlorohydrin (ECH) crosslinker and polyethylene glycol (PEG) interpenetrated within the hydrogel’s network as a linear polymer. Based on the optimum composition of SA/PVA composite hydrogel obtained from our earlier research, the effect of various percentages of PEG on the response of the hydrogel was investigated. The optimal composition of SA/PVA/PEG hydrogel was characterized by scanning electron microscopy (SEM), compression strength testing, Fourier transform infrared spectroscopy (FTIR), and X-ray diffraction (XRD). The morphological and mechanical properties of the SA/PVA/PEG semi-interpenetrating hydrogel were also compared to those of the SA/PVA composite hydrogel. Moreover, the performance of the optimal SA/PVA/PEG hydrogel in a FO batch unit as a drawing agent was investigated based on the optimal operation conditions from our previous experiments. The results showed that the optimal PEG/polymer blend mass ratio was 0.25, which increased the swelling ratio (SR) (%) of the hydrogel from 645.42 (of the neat SA/PVA hydrogel) to 2683. The SA/PVA/PEG semi-interpenetrating hydrogel was superior to the SA/PVA copolymer hydrogel in pore structure and mechanical properties. Additionally, in terms of FO desalination, the achieved water flux by SA/PVA/PEG hydrogel is higher than that accomplished by SA/PVA hydrogel.