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1.
Sci Rep ; 14(1): 19692, 2024 Aug 24.
Artículo en Inglés | MEDLINE | ID: mdl-39181922

RESUMEN

In the modern era, the major problem is solving energy production and consumption. For this purpose, perovskite materials meet these issues and fulfill energy production at a low cost. Density functional theory and the Cambridge Serial Total Energy Package (CASTEP) are used to examine the characteristics of the cubic inorganic perovskites RPbBr3 (R = Cs, Hg, and Ga). In the context of the generalized gradient approximation (GGA), the ultrasoft pseudo-potential plane wave technique and the Perdew-Burke-Ernzerhof exchange-correlation functional are used for investigations. Structural, mechanical, electronics, and optical properties are investigated using CASTEP code. According to structural properties, compounds have a cubic nature with space 221 (Pm3m). Compounds formation energy (- 3.46, - 2.21, and - 3.14 eV)of (CsPbBr3, HgPbBr3, and GaPbBr3) and phonon calculations are studied and find that compounds are stable. The results of our investigation show that the compounds have narrow bandgaps of direct kind, with 1.85 eV for CsPbBr3, 1.56 eV for HgPbBr3, and 1.71 eV for GaPbBr3, respectively, indicating that they may be used to improve conductivity. Additionally, anisotropy (2.135, 3.651, 10.602), Pugh's ratio (1.87, 2.25, 2.14), and Poison's ratio (0.27, 0.31, 0.29) are traits that the compounds (CsPbBr3, HgPbBr3, GaPbBr3) display a ductile nature. The CsPbBr3 compound showed significant optical conductivity and absorption in terms of their optical properties, especially in the visible region, which makes them suitable for use in solar cell applications as well as for LED applications.

2.
Nanoscale ; 16(31): 14589-14620, 2024 Aug 13.
Artículo en Inglés | MEDLINE | ID: mdl-39011743

RESUMEN

One possible result of low-level characteristics in the traditional von Neumann formulation system is brain-inspired photonics technology based on human brain idea. Optoelectronic neural devices, which are accustomed to imitating the sensory role of biological synapses by adjusting connection measures, can be used to fabricate highly reliable neurologically calculating devices. In this case, nanosized materials and device designs are attracting attention since they provide numerous potential benefits in terms of limited cool contact, rapid transfer fluidity, and the capture of photocarriers. In addition, the combination of classic nanosized photodetectors with recently generated digital synapses offers promising results in a variety of practical applications, such as data processing and computation. Herein, we present the progress in constructing improved optoelectronic synaptic devices that rely on nanomaterials, for example, 0-dimensional (quantum dots), 1-dimensional, and 2-dimensional composites, besides the continuously developing mixed heterostructures. Furthermore, the challenges and potential prospects linked with this field of study are discussed in this paper.

3.
Water Res ; 261: 122035, 2024 Sep 01.
Artículo en Inglés | MEDLINE | ID: mdl-38981352

RESUMEN

Calcium-induced agglomeration of anaerobic granular sludge bed (AGSB) has become a critical factor in performance decline of calcified anaerobic reactors. However, the agglomeration process of AGSB and the underlying mechanisms remain unclear and elusive. This study delved into the evolution of calcified AGSB, and four typical states of normal AGSB (Nor-AGSB), calcified dispersed AGSB (Dis-AGSB), calcified dimeric AGSB (Dim-AGSB), and calcified polymeric AGSB (Pol-AGSB) were characterized. It was found that the minimum transport velocity of Dis-AGSB was 3.14-3.79 times higher than that of Nor-AGSB, and surpassed both the superficial velocity and the bubble-induced wake velocity. This led to the sedimentation of AGS at the bottom of reactor, resulting in stable contacts with each other. Solid fillers between AGS, namely cement, were observed within Dim-AGSB and Pol-AGSB, and could be classified as tightly- and loosely- bonded cement (T- and L-cement). Further analysis revealed that T-cement was rich in extracellular polymeric substances and intertwining pili/flagella, serving as the primary driving force for robust inter-AGS adhesion. While the L-cement was primarily in the form of calcite precipitation, and blocked the convective mass transfer pathways in Pol-AGSB, leading to the decreased convective mass transfer capacity. The critical distance between calcite and AGS was further revealed as 5.33 nm to form stable initial adhesion. Consequently, the agglomeration mechanism involving the evolution of AGSB was proposed as calcium-induced sedimentation, calcium-induced adhesion, and calcium-induced stasis in order. This study is expected to offer deep insight into the calcium-induced agglomeration especially from the overlooked perspective of AGSB, and provides feasible control strategies to manage the pressing calcification issues in engineering applications.


Asunto(s)
Reactores Biológicos , Aguas del Alcantarillado , Aguas del Alcantarillado/microbiología , Anaerobiosis , Eliminación de Residuos Líquidos , Calcio
4.
Environ Geochem Health ; 46(9): 340, 2024 Jul 29.
Artículo en Inglés | MEDLINE | ID: mdl-39073647

RESUMEN

Validamycin A (VA) is one of the antibiotics that have been utilized in agriculture in Asia; nevertheless, there haven't been many investigations on what happens to VA in soil. The rate at which pesticides are adsorbed into the soil must be determined, since their usage in agriculture is growing. In order to accomplish this, the current study investigated the sorption and degradation of VA in ten distinct soil samples via batch equilibrium studies while maintaining strict laboratory controls. In thermodynamic analysis with a C-type curve, the negative values of Gibbs free energy (ΔG) are thoroughly evaluated using both linear and Freundlich models. These values vary from - 16.8 to - 22.2 kJ/mol. Impact of temperature (18, 23, and 30 °C) and pH (5, 7, and 9) on the degradation of this antibiotic in soil was also scrutinized. Our findings demonstrated that, as a result of enhanced microbial activity at higher temperatures, VA deteriorated more quickly at 23 °C and 30 °C than at 18 °C. In comparison to lower pH values, the VA removal efficiencies with sample-4 was significantly greater at pH 7.4 (92.9%) and pH 9 (97.4%). Moreover, first order reaction kinetics were followed in the degradation of VA. The results demonstrated that VA bound to the selected soils, resulting in medium to low persistence as demonstrated by degradation values. In summary, this study provides important information regarding the behavior and fate of VA in different types of soil, information that might be useful in developing workable management strategies and environmental risk assessments.


Asunto(s)
Agricultura , Contaminantes del Suelo , Contaminantes del Suelo/química , Contaminantes del Suelo/análisis , Adsorción , Concentración de Iones de Hidrógeno , Suelo/química , Antibacterianos/química , Temperatura , Termodinámica , Cinética , Microbiología del Suelo , Biodegradación Ambiental , Inositol/análogos & derivados
5.
3D Print Addit Manuf ; 11(2): e764-e772, 2024 Apr 01.
Artículo en Inglés | MEDLINE | ID: mdl-38689930

RESUMEN

Additive manufacturing is becoming a global phenomenon due to its versatile properties and numerous benefits, which is not possible by conventional machining processes. Fused deposition modeling (FDM) shows a huge potential of shift from rapid prototyping toward the rapid manufacturing. Nowadays, the strength of the FDM-printed parts is very important to consider along with all the printing parameters, which affect the strength of these parts. This study includes the investigation of printing parameters (infill density, layer thickness, and shell count) on the strength of FDM-printed parts of acrylonitrile butadiene styrene (ABS) and carbon fiber-reinforced ABS (ABS-CF). These printing parameters directly affect the quality as well as the strength of the 3D-printed parts through FDM. Tensile tests were performed on the universal testing machine on both types of printed parts. The optimized parameters for the 3D-printed samples of the pristine ABS are found to be 0.1045 mm of layer thickness, 57.72% of infill density, and 7.63 numbers of shell count, while the optimum parameters obtained for ABS-CF are 0.2780 mm of layer thickness, 28.37% of infill density, and 9.88 numbers of shell count. The results show that the layer thickness and shell count have a significant effect on the ultimate tensile strength of the 3D-printed parts.

6.
SAGE Open Med Case Rep ; 12: 2050313X241252589, 2024.
Artículo en Inglés | MEDLINE | ID: mdl-38726066

RESUMEN

This case report delineates the complex management of a 65-year-old female with established diabetes, hypertension, and ischemic heart disease, who presented with refractory angina despite comprehensive medical management. Coronary angiography identified significant pathology in the right coronary artery alongside a previously placed, functioning stent in the left anterior descending artery. The intervention was complicated by the occurrence of a type B coronary artery dissection and a type III coronary perforation during an attempt to extract a stent. Immediate remedial measures, including balloon inflation and the placement of drug-eluting stents, were undertaken. The patient underwent a transient episode of collapse, from which she was successfully resuscitated. The concluding angiographic assessment confirmed the effective dilation of the lesion with no remaining dissection or perforation. This case accentuates the infrequent yet critical complications that can arise during percutaneous coronary intervention.

7.
PLoS One ; 19(5): e0302657, 2024.
Artículo en Inglés | MEDLINE | ID: mdl-38787908

RESUMEN

Ethnopharmacological relevance of Saussurea species for anti-cancer compounds instigated us to develop chemotherapeutic herbal tablets. This study was an ongoing part of our previous research based on the scientific evaluation of Saussurea heteromalla (S. heteromalla) for anti-cancer lead compounds. In the current study, S. heteromalla herbal tablets (500 /800 mg) were designed and evaluated for anti-cancer activity. Arctigenin was found as a bioactive lead molecule with anti-cancer potential for cervical cancer. The in vitro results on the HeLa cell line supported the ethnopharmacological relevance and traditional utilization of S. heteromalla and provided the scientific basis for the management of cervical cancer as proclaimed by traditional practitioners in China. LD50 of the crude extract was established trough oral acute toxicity profiling in mice, wherein the minimum lethal dose was noticed as higher than 1000 mg/kg body weight orally. Chromatographic fingerprint analysis ensured the identity and consistency of S. heteromalla in herbal tablets in terms of standardization of the herbal drug. About 99.15% of the drug (S. heteromalla crude extract) was recovered in herbal tablets (RSD: 0.45%). In vitro drug release profile was found to be more than 87% within 1 h, which was also correlated with different mathematical kinetic models of drug release (r2 = 0.992), indicating that drug release from matrix tablets into the blood is constant throughout the delivery. The dosage form was found stable after an accelerated stability parameters study which may be used for anti-cervical cancer therapy in the future, if it qualifies successful preclinical investigation parameters.


Asunto(s)
Extractos Vegetales , Saussurea , Saussurea/química , Animales , Humanos , Ratones , Células HeLa , Extractos Vegetales/química , Extractos Vegetales/toxicidad , Extractos Vegetales/farmacología , Lignanos/farmacología , Lignanos/química , Femenino , Furanos/toxicidad , Furanos/química , Furanos/farmacología , Comprimidos , Antineoplásicos Fitogénicos/farmacología , Antineoplásicos Fitogénicos/química , Masculino , Antineoplásicos/farmacología , Antineoplásicos/química , Dosificación Letal Mediana , Pruebas de Toxicidad Aguda , Medicamentos Herbarios Chinos/química , Medicamentos Herbarios Chinos/toxicidad , Medicamentos Herbarios Chinos/farmacología
8.
Heliyon ; 10(7): e29143, 2024 Apr 15.
Artículo en Inglés | MEDLINE | ID: mdl-38623241

RESUMEN

The human body is affected by ultraviolet radiation because it can penetrate and harm bodily cells. Although skin cancer and early aging are consequences of prolonged exposure to ultraviolet (UV) rays, sun rays signify immediate excessive exposure. In this context, some structural, optical, electrical, and mechanical properties of the beryllium-based cubic fluoro-perovskite RBeF3 (R[bond, double bond]K and Li) compounds are examined through the use of density functional theory (DFT) within generalized gradient approximation (GGA) using the Perdew-Burke-Ernzerhof (PBE) approximations (GGA-PBE). The compounds KBeF3 and LiBeF3 have space group 221-pm3m, and their lattice constants and volumes are (3.765, 3.566) Å and (53.380, 45.379) Å3, respectively, based on their structural properties. Computed results indicate that the compounds' bandgaps are 7.35 eV and 7.12 eV, respectively, with an indirect nature for KBeF3 and LiBeF3. The properties of the band structure indicate that both compounds are insulators. The bonding properties of these compounds, RBeF3, are a combination of covalent and ionic. Optical properties of the compounds are examined which reflect the light-matter interaction like reflectivity, conductivity, and absorption. These materials were likely very hard but brittle, based on a higher bulk modulus B from elastic features, the B/G ratio, Pugh's ratio, and Vickers hardness. The compound RBeF3, as determined by the findings, is used as a UV protection and reflection layer for car and room windows.

9.
Front Plant Sci ; 15: 1333286, 2024.
Artículo en Inglés | MEDLINE | ID: mdl-38606070

RESUMEN

Citrus fruits, revered for their nutritional value, face significant threats from diseases like citrus canker, particularly impacting global citrus cultivation, notably in Pakistan. This study delves into the critical role of NPR1-like genes, the true receptors for salicylic acid (SA), in the defense mechanisms of citrus against Xanthomonas axonopodis pv. citri (Xcc). By conducting a comprehensive genome-wide analysis and phylogenetic study, the evolutionary dynamics of Citrus limon genes across diverse citrus cultivars are elucidated. Structural predictions unveil conserved domains, such as the BTB domain and ankyrin repeat domains, crucial for the defense mechanism. Motif analysis reveals essential conserved patterns, while cis-regulatory elements indicate their involvement in transcription, growth, response to phytohormones, and stress. The predominantly cytoplasmic and nuclear localization of NPR1-like genes underscores their pivotal role in conferring resistance to various citrus species. Analysis of the Ks/Ka ratio indicates a purifying selection of NPR1-like genes, emphasizing their importance in different species. Synteny and chromosomal mapping provide insights into duplication events and orthologous links among citrus species. Notably, Xac infection stimulates the expression of NPR1-like genes, revealing their responsiveness to pathogenic challenges. Interestingly, qRT-PCR profiling post-Xac infection reveals cultivar-specific alterations in expression within susceptible and resistant citrus varieties. Beyond genetic factors, physiological parameters like peroxidase, total soluble protein, and secondary metabolites respond to SA-dependent PR genes, influencing plant characteristics. Examining the impact of defense genes (NPR1) and plant characteristics on disease resistance in citrus, this study marks the inaugural investigation into the correlation between NPR1-associated genes and various plant traits in both susceptible and resistant citrus varieties to citrus bacterial canker.

10.
Artículo en Inglés | MEDLINE | ID: mdl-38668840

RESUMEN

Synthesis of metal oxide nanomaterials using phytochemicals has now been regarded as mutually exclusive to chemical synthesis techniques. Here, we have extracted, isolated, and characterized the phytochemicals of Euphorbia cognata Boiss leaf hydro-organic extract and utilized them as biofuel in the preparation of metal oxide nanoparticles (CoO NPs). To evaluate the chemical composition of bio templates, chromatographic techniques like high-performance liquid chromatography (HPLC) and gas chromatography-mass spectroscopy (GC-MS) were being utilized. The reducing properties of the organic fuel were investigated by efficiently synthesizing CoO NPs by treating aqueous plant extract with an aqueous complex of Co(NO3)·6H2O. X-ray diffraction (XRD) was utilized for identification of newly prepared NPs, and composition of elements was inveterate via energy dispersive X-ray spectroscopy (EDX). The spherical-shaped morphology was noticed via field emission-scanning electron microscopy (FE-SEM), and the biocomponents of synthesized metal oxide were identified by GC-MS which has confirmed the active presence of monopolized octodrine, decanoic acid, cathinone, and acetic acid in the synthesized metal oxides NPs. Overall, the present study has demonstrated well the significant potential of E. cognata phytocompounds as fuel in the synthesis of nanomaterial.

11.
Analyst ; 149(11): 3245-3262, 2024 May 28.
Artículo en Inglés | MEDLINE | ID: mdl-38687206

RESUMEN

Artificial superhydrophobic surfaces that do not absorb water, like the lotus leaf, show tremendous promise in numerous applications. However, superhydrophobic surfaces are rarely used because of their low stability and endurance. A stable organic superhydrophobic surface (SHS) composed of novel morphology Ag-nanoparticles (NPs) has been fabricated on a copper alloy via etching, immersion, spraying, and annealing treatment, along with a static water contact angle (WCA) of 158 ± 1° and sliding angle (SA) less than 2°. The surface texture, composition, and morphology of the substrate surfaces were explored by using X-ray diffraction, X-ray photoelectron spectroscopy, scanning electron microscopy, energy dispersive spectroscopy, and DFT-based Ag atom distribution. The anti-corrosion study of non-coated and Ag-NP-coated copper alloy was undertaken using electrochemical impedance spectroscopy. Ag-NPs +SA@SHS enhanced the corrosion resistance as compared with bare Cu alloy. The water droplet rolled down the coated Cu alloy, removed the chalk powder from the surface, and indicated an excellent self-cleaning function. Photodegradation of Congo red (CR) and methylene blue (MB) dye samples was assessed by measuring the absorbance through UV-Visible spectrophotometry, where the Ag-NPs coated on the copper alloy were used as a catalyst. The performance of the SHS@Ag-NPs in the aqueous solution was 99.31% and 98.12% for industrial pollutants (CR and MB), with degradation rates of 5.81 × 10-2 s-1 and 5.89 × 10-2 s-1, respectively. These findings demonstrated a simple, rapid, and low-energy fabrication technique for SHS@Ag-NPs. This research reveals a valuable approach for the fabrication of SHS@Ag-NPs on various substrates to extend the superhydrophobic surfaces with ultra-fast self-healing properties, for outdoor applications such as anti-corrosion, for an innovative approach for the remediation of polluted water treatment, and for industrial applications.

12.
Environ Pollut ; 349: 123885, 2024 May 15.
Artículo en Inglés | MEDLINE | ID: mdl-38570159

RESUMEN

An efficient perovskite-based heterogeneous catalyst is highly desired to activate peroxymonosulfate (PMS) for removing organic pollutants in water. A high surface area PMS-activator was fabricated by loading LaCoO3 on SBA-15 to degrade atrazine (ATR) in water. The LaCoO3/SBA-15 depicted better textural properties and higher catalytic activity than LaCoO3. In 6.0 min, atrazine (ATZ) degradation in the selected LaCoO3/SBA-15/PMS system, LaCoO3, adsorption by LaCoO3/SBA-15, sole PMS processes reached approximately 100%, 55.15%, 12.80%, and 16.65 % respectively. Furthermore, 0.04 mg L-1 Co was leached from LaCoO3/SBA-15 during PMS activation by LaCoO3/SBA-15. The LaCoO3/SBA-15 showed stable catalytic activity after reuse. The use of radical scavengers and electron paramagnetic resonance spectroscopy (EPR) demonstrated that ROS such as 1O2, O2•-, •OH, and SO4•- were generated by PMS activated by LaCoO3/SBA-15 owing to redox reactions [Co2+/Co3+, and O2-/O2]. EPR, XPS, ATR-FTIR, EIS, LSV, and chronoamperometric measurements were used to explain the catalytic mechanism for PMS activation. Excellent atrazine degradation was due to high surface area, porous nature, diffusion-friendly structure, and ROS. Our investigation proposes that perovskites with different A and B metals and modified perovskites can be loaded on high surface area materials to activate PMS into ROS.


Asunto(s)
Atrazina , Peróxidos , Dióxido de Silicio , Contaminantes Químicos del Agua , Atrazina/química , Contaminantes Químicos del Agua/química , Dióxido de Silicio/química , Catálisis , Peróxidos/química , Purificación del Agua/métodos , Adsorción , Titanio/química , Óxidos/química , Cobalto/química
13.
J Environ Sci Health B ; 59(5): 233-247, 2024.
Artículo en Inglés | MEDLINE | ID: mdl-38534106

RESUMEN

Accelerating safety assessments for novel agrochemicals is imperative, advocating for in vitro setups to present pesticide biodegradation by soil microbiota before field studies. This approach enables metabolic profile generation in a controlled laboratory environment eliminating extrinsic factors. In the current study, ten different soil samples were utilized to check their capability to degrade Ametoctradin by their microbiota. Furthermore, five different fungal strains (Aspergillus niger, Aspergillus flavus, Aspergillus fumigatus, Lasiodiplodia theobromae, and Penicillium chrysogenum) were utilized to degrade Ametoctradin in aqueous media. A degradation pathway was established using the metabolic patterns created during the biodegradation of Ametoctradin. In contrast to 47% degradation (T1/2 of 34 days) when Ametoctradin was left in the soil samples, the fungal strain Aspergillus fumigatus demonstrated 71% degradation of parent Ametoctradin with a half-life (T1/2) of 16 days. In conclusion, soil rich in microorganisms effectively cleans Ametoctradin-contaminated areas while Fungi have also been shown to be an effective, affordable, and promising way to remove Ametoctradin from the environment.


Asunto(s)
Fungicidas Industriales , Pirimidinas , Contaminantes del Suelo , Fungicidas Industriales/metabolismo , Suelo/química , Hongos , Agricultura , Triazoles/metabolismo , Biodegradación Ambiental , Microbiología del Suelo , Contaminantes del Suelo/análisis
14.
ACS Omega ; 9(1): 1416-1423, 2024 Jan 09.
Artículo en Inglés | MEDLINE | ID: mdl-38222543

RESUMEN

Infrared plasmonic sensors offer enhanced biomolecule detection potential over visible sensors due to unique spectral fingerprints, enhanced sensitivity, lower interference, and label-free, nondestructive analysis capabilities. Moreover, multimode plasmonic sensors are highly advantageous for their ability to outperform single-mode counterparts through long-wavelength tuning, enhanced information retrieval, and reduced false results through multimode data cross-referencing. In this study, to achieve a high quality factor and enhanced sensitivity simultaneously, we employed silver square block arrays (SSBs) in a metal-dielectric-metal configuration. The proposed design supports three modes resulting from gap plasmons and propagating surface plasmon resonances, enabling the detection of a broad spectrum of biomolecules. Designed sensors demonstrate notable sensitivities in different modes: Mode I achieves 525 nm/RIU, Mode II reaches 1287 nm/RIU, and Mode III records 812 nm/RIU, while maintaining the quality factor of Mode I-17, Mode II-356, and Mode III-107. The figure of merit for Mode I is 7 RIU-1, for Mode II it is 375 RIU-1, and for Mode III it is 98 RIU-1. Different concentrations of glucose and hemoglobin are efficiently detected with the proposed sensor, showing great potential for its biosensing application and real-time monitoring of biomolecule dynamics. Taken together, the proposed sensor exhibits the capability to identify diverse types of biomolecules and holds the potential to serve as a preliminary screening tool for various biomolecules.

15.
Clin Case Rep ; 11(11): e8224, 2023 Nov.
Artículo en Inglés | MEDLINE | ID: mdl-38028083

RESUMEN

Key Clinical Message: Tuberculous myocarditis is a rare presentation of tuberculosis, posing diagnostic challenges in endemic countries. Clinicians should consider this entity in patients with unexplained heart failure, conduction abnormalities, or sudden cardiac events in tuberculosis-endemic regions. Abstract: Tuberculous myocarditis is an uncommon manifestation of tuberculosis, often presenting as a diagnostic challenge, particularly in tuberculosis-endemic regions. We report a case of a 58-year-old male with a history of chronic cough and fever, who presented with progressive dyspnea, generalized body swelling, and New York Heart Association (NYHA) Class IV heart failure. Clinical examination revealed signs of cardiac decompensation and congestive heart failure. Emergency echocardiography demonstrated biventricular dysfunction, and imaging showed clots in both atria and the left ventricle. The patient responded well to initial treatment with anticoagulants, antibiotics, diuretics, and inotropic support. Subsequent investigations, including computed tomography pulmonary angiogram (CTPA) and high-resolution computed tomography (HRCT), confirmed active pulmonary tuberculosis. Anti-tuberculous treatment (ATT) was initiated, and the patient showed remarkable improvement. The diagnosis of tuberculous myocarditis was based on clinical, radiological, and laboratory evidence, as cardiac biopsy was not performed due to resource limitations. Tuberculous myocarditis is an underreported condition, and clinicians should be vigilant about its occurrence, especially in tuberculosis-endemic regions. Early recognition and prompt initiation of ATT can lead to favorable outcomes. This case highlights the importance of considering tuberculous myocarditis in patients with unexplained heart failure or cardiac abnormalities in areas with a high burden of tuberculosis.

16.
Protein J ; 2023 Nov 08.
Artículo en Inglés | MEDLINE | ID: mdl-37940790

RESUMEN

AKR1B1 and AKR1B10 are important members of aldo-keto reductase family which plays a significant role in cancer progression by modulating cellular metabolism. These enzymes are involved in various metabolic processes, including the synthesis and metabolism of hormones, detoxification of reactive aldehydes, and the reduction of various endogenous and exogenous compounds. This study aimed to explore the potential of strychnine as an anticancer agent by targeting AKR1B1 and AKR1B10 via drug repurposing approach. To assess the drug-like properties of strychnine, a physiologically based pharmacokinetic (PKPB) model and High Throughput Pharmacokinetics (HTPK) approach were employed. The obtained results fell within the expected range for drug molecules, confirming its suitability for further investigation. Additionally, density functional theory (DFT) studies were conducted to gain insight into the electronic properties contributing to the drug molecule's reactivity. Building upon the promising DFT results, molecular docking analysis using the AutoDock tool was performed to examine the binding interactions between strychnine and the proposed targets, AKR1B1 and AKR1B10. Findings from the molecular docking studies suggested a higher probability of strychnine acting as an inhibitor of AKR1B1 and AKR1B10 with docking scores of - 30.84 and - 29.36 kJ/mol respectively. To validate the stability of the protein-ligand complex, Molecular Dynamic Simulation (MDS) studies were conducted, revealing the formation of a stable complex between the enzymes and strychnine. This comprehensive approach sheds light on the potential effectiveness of strychnine as a treatment for breast, lung, liver, and pancreatic cancers, as well as related malignancies. The novel insights gained from the physiologically based pharmacokinetic modeling, density functional theory, molecular docking, and molecular dynamics simulations collectively support the prospect of strychnine as a promising molecule for anticancer therapy. Further investigations are warranted to validate these findings and explore the therapeutic potential of strychnine in preclinical and clinical settings.

18.
Molecules ; 28(17)2023 Aug 22.
Artículo en Inglés | MEDLINE | ID: mdl-37687004

RESUMEN

Chiral separation, the process of isolating enantiomers from a racemic mixture, holds paramount importance in diverse scientific disciplines. Using chiral separation methods like chromatography and electrophoresis, enantiomers can be isolated and characterized. This study emphasizes the significance of chiral separation in drug development, quality control, environmental analysis, and chemical synthesis, facilitating improved therapeutic outcomes, regulatory compliance, and enhanced industrial processes. Capillary electrophoresis (CE) has emerged as a powerful technique for the analysis of chiral drugs. This review also highlights the significance of CE in chiral drug analysis, emphasizing its high separation efficiency, rapid analysis times, and compatibility with other detection techniques. High-performance liquid chromatography (HPLC) has become a vital technique for chiral drugs analysis. Through the utilization of a chiral stationary phase, HPLC separates enantiomers based on their differential interactions, allowing for the quantification of individual enantiomeric concentrations. This study also emphasizes the significance of HPLC in chiral drug analysis, highlighting its excellent resolution, sensitivity, and applicability. The resolution and enantiomeric analysis of nonsteroidal anti-inflammatory drugs (NSAIDs) hold great importance due to their chiral nature and potential variations in pharmacological effects. Several studies have emphasized the significance of resolving and analyzing the enantiomers of NSAIDs. Enantiomeric analysis provides critical insights into the pharmacokinetics, pharmacodynamics, and potential interactions of NSAIDs, aiding in drug design, optimization, and personalized medicine for improved therapeutic outcomes and patient safety. Microfluidics systems have revolutionized chiral separation, offering miniaturization, precise fluid control, and high throughput. Integration of microscale channels and techniques provides a promising platform for on-chip chiral analysis in pharmaceuticals and analytical chemistry. Their applications in techniques such as high-performance liquid chromatography (HPLC) and capillary electrochromatography (CEC) offer improved resolution and faster analysis times, making them valuable tools for enantiomeric analysis in pharmaceutical, environmental, and biomedical research.


Asunto(s)
Investigación Biomédica , Electrocromatografía Capilar , Humanos , Antiinflamatorios no Esteroideos , Ciclo Celular , Preparaciones Farmacéuticas
19.
Chemosphere ; 341: 140095, 2023 Nov.
Artículo en Inglés | MEDLINE | ID: mdl-37683953

RESUMEN

In this study, novel stannous oxide@hafnium carbide (SnO@HfC) nanocomposite was successfully manufactured by an appropriate hydrothermal scheme which was utilized for the photocatalytic degradation of BPA by stimulation of peroxymonosulfate (PMS) and self-cleaning application. Numerous methods were applied for the characterization of photocatalyst and demonstrated the successful preparation of SnO@HfC nanocomposite. The crystal structures, band structures and density of states for SnO and HfC were explored by DFT analysis. The amazing PMS stimulation performance of SnO@HfC nanocomposite originated from the establishment of a heterojunction, which led to the enhancement of the light response aptitude and the electron conduction competence of the composite. BPA was degraded by 0.75 g/L PMS and SnO@HfC at neutral pH during the period of 60 min. In order to identify active groups in the reaction procedure, quenching experiments and electron paramagnetic resonance (EPR) approaches were also used. In the subsequent active species scavenging assays, where sulfate radicals, hydroxyl radicals, holes, and superoxide radicals were engaged in the degradation of BPA. While, liquid phase mass spectrometry (LC-MS) was used to pinpoint the intermediate metabolites in the course of degradation. SnO@HfC/PMS/light system delivered excellent TOC removal efficiency and less ions leaching. The SnO@HfC nanocomposite proved good durability and reusability in continuous cycle tests along with excellent self-cleaning function on the glass substrate. The SnO@HfC nanocomposite performs admirably in terms of self-cleaning application. The SnO@HfC nanocomposite is expected to be used in the future for the treatment of wastewater that contains pharmaceuticals due to its superior stability and reusability after five consecutive cycles.


Asunto(s)
Hafnio , Peróxidos , Superóxidos
20.
Funct Integr Genomics ; 23(3): 212, 2023 Jun 27.
Artículo en Inglés | MEDLINE | ID: mdl-37368046

RESUMEN

In recent years, significant progress has been made in understanding the biosynthetic pathway and regulation of flavonoids through forward genetic approaches. However, there remains a notable gap in knowledge regarding the functional characterization and underlying processes of the transport framework responsible for flavonoid transport. This aspect requires further investigation and clarification to achieve a comprehensive understanding. Presently, there are a total of four proposed transport models associated with flavonoids, namely glutathione S-transferase (GST), multidrug and toxic compound extrusion (MATE), multidrug resistance-associated protein (MRPs), and bilitranslocase-homolog (BTL). Extensive research has been conducted on the proteins and genes related to these transport models. However, despite these efforts, numerous challenges still exist, leaving much to be explored in the future. Gaining a deeper understanding of the mechanisms underlying these transport models holds immense potential for various fields such as metabolic engineering, biotechnological approaches, plant protection, and human health. Therefore, this review aims to provide a comprehensive overview of recent advancements in the understanding of flavonoid transport mechanisms. By doing so, we aim to paint a clear and coherent picture of the dynamic trafficking of flavonoids.


Asunto(s)
Flavonoides , Plantas , Humanos , Transporte Biológico , Plantas/genética , Glutatión Transferasa/genética , Proteínas de Plantas/genética , Proteínas de Plantas/metabolismo , Regulación de la Expresión Génica de las Plantas
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