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1.
Heliyon ; 10(19): e38333, 2024 Oct 15.
Artículo en Inglés | MEDLINE | ID: mdl-39397980

RESUMEN

Salmonella enterica serovar Typhi spreads typhoid infection in humans through the consumption of contaminated food and water. Poor sanitation plays a pivotal role in its dissemination. Over time, the bacterium has acquired resistance to many promising antibiotics, posing a growing global health concern and hindering the achievement of sustainable development goals. This study aims to elucidate the molecular complexity of fluoroquinolone resistance, a first-line treatment for typhoid infection. To achieve this aim, 80 clinical isolates were collected from various diagnostic laboratories. These isolates were confirmed based on morphological characteristics and biochemical tests. Multidrug-resistant (MDR) and extensively drug-resistant (XDR) isolates were identified using the Kirby-Bauer disc diffusion method. The mechanism of ciprofloxacin resistance was investigated by sequencing the quinolone resistance-determining region (QRDR) genes and identifying the presence of the qnrS1 gene. As a result of this study, 60 % of isolates showed resistance to ciprofloxacin. At the same time, the qnrS1 gene was present in all the selected strains while mutation analysis identified significant mutation in QRDR of DNA gyrase subunit A (gyrA) and Topoisomerase IV (parC) gene. The combinatorial effect was further investigated by downloading 286 draft genomes. The Mutation analysis reveals significant mutations at gyrA S83F, gyrA D87N, gyrA S83Y, gyrB S464F, parC S80I, and parE L416F. Additionally, docking analysis indicates reduced binding affinity and altered solvent accessibility, which show the structural changes at mutation sites. This study provides crucial insights that mutation reduces the binding affinity while qnrS1 acts as a transport channel to extrude the ciprofloxacin. In the future, further validation through experimental mutagenesis is recommended, for targeted therapeutic interventions against the mounting threat of antibiotic-resistant S. Typhi.

2.
Sci Rep ; 14(1): 21789, 2024 Sep 18.
Artículo en Inglés | MEDLINE | ID: mdl-39294195

RESUMEN

The emerging expanding scope of the Internet of Things (IoT) necessitates robust intrusion detection systems (IDS) to mitigate security risks effectively. However, existing approaches often struggle with adaptability to emerging threats and fail to account for IoT-specific complexities. To address these challenges, this study proposes a novel approach by hybridizing convolutional neural network (CNN) and gated recurrent unit (GRU) architectures tailored for IoT intrusion detection. This hybrid model excels in capturing intricate features and learning relational aspects crucial in IoT security. Moreover, we integrate the feature-weighted synthetic minority oversampling technique (FW-SMOTE) to handle imbalanced datasets, which commonly afflict intrusion detection tasks. Validation using the IoTID20 dataset, designed to emulate IoT environments, yields exceptional results with 99.60% accuracy in attack detection, surpassing existing benchmarks. Additionally, evaluation on the network domain dataset, UNSW-NB15, demonstrates robust performance with 99.16% accuracy, highlighting the model's applicability across diverse datasets. This innovative approach not only addresses current limitations in IoT intrusion detection but also establishes new benchmarks in terms of accuracy and adaptability. The findings underscore its potential as a versatile and effective solution for safeguarding IoT ecosystems against evolving security threats.

3.
Heliyon ; 10(18): e37481, 2024 Sep 30.
Artículo en Inglés | MEDLINE | ID: mdl-39328505

RESUMEN

This present study reports the biogenic synthesis of silver nanoparticles (AgNPs), gold nanoparticles (AuNPs) and Ag/Au bimetallic nanoparticles (BNPs) using bark extract of plant Tamarix aphylla (T.A). The bark extract contained total polyphenolic compounds and total flavonoids as 0.0362 mg/mg and 0.2928 mg/mg of the dried bark extract respectively. Silver nitrate (AgNO3) and hydrogen tetra chloroaurate trihydrate (HAuCl4.3H2O) were used as precursors while deionised water and methanol (CH3OH) were used as solvents. Synthesized nanoparticles were characterized through UV-visible spectroscopy, SEM (scanning electron microscopy), TEM (transmission electron microscopy) and FTIR (Fourier transform infrared) for their morphology, structure, and identification of different functional groups. The UV-visible spectra of AgNPs, AuNPs and Ag/Au BNPs showed peaks at 436, 532 and 527 nm respectively due to the excitation of Surface Plasmon Resonance. SEM and TEM images showed spherical and well distributed nanoparticles (NPs) with particle size as 29 nm (AgNPs), 13 nm (AuNPs) and 26 nm (Ag/Au BNPs). The synthesized NPs are significantly active against inhibition of free radicals, α-amylase, α-glucosidase and have anti inflammatory potential with AgNPs having the highest percent activity at 400 µg/ml, followed by Ag/Au BNPs. The same trend (AgNPs > Ag/AuBNPs > AuNPs) has been observed at all concentrations i.e. 100 µg/ml, 200 µg/ml and 400 µg/ml. AuNPs have shown lowest activity at all concentrations. So the current study strongly confirms use of T.A bark extract as reducing agent for synthesis of metal NPs and opens up a new possibility of using these green synthesized NPs as biomedicines. We also suggest further in vivo investigation to report any side effects if present.

4.
Bioorg Chem ; 153: 107822, 2024 Sep 14.
Artículo en Inglés | MEDLINE | ID: mdl-39305609

RESUMEN

Carbonic anhydrase II (CA II) is crucial for maintaining homeostasis in several processes, including respiration, lipogenesis, gluconeogenesis, calcification, bone resorption, and electrolyte balance. It is a pivotal druggable target which is implicated in glaucoma, renal, gastric, and pancreatic carcinomas, as well as in malignant brain tumours. Therefore, to identify new CA II (bovine) inhibitors, the current study was designed to synthesize a library of 20 new triazole-linked hydrazones (6a-t). All compounds were characterized by using spectroscopic techniques such as NMR and mass spectrometry. The in-vitro evaluation resulted in impressive inhibitory capability against CA II with IC50 values ranging from 9.10 ± 0.26-48.26 ± 1.30 µM. Among all derivatives, compounds 6a, 6b, 6d, 6k-6m, 6q, 6s and 6t exhibited potent inhibitory potential with 6t deemed as the most active inhibitor. Additionally, kinetic study of the hybrid 6t revealed concentration dependent type of inhibition with Ki value 7.24 ± 0.0086 µM. Furthermore, molecular docking of 6t correlates well with the kinetic analysis. The in-silico ADMET indicated that most of the synthesized compounds have properties conducive to drug development.

5.
Heliyon ; 10(16): e35693, 2024 Aug 30.
Artículo en Inglés | MEDLINE | ID: mdl-39220925

RESUMEN

This article presents the notion about Slow Invariant Manifold (SIM) and their fundamental role in model reduction techniques (MRTs) for challenges encountered in mechanical engineering within dissipative systems of chemical kinetics. Focusing on the reaction routes of complex mechanisms, we construct and compare primary approximations of the SIM through MRTs, including the Spectral Quasi Equilibrium Manifold (SQEM) and Intrinsic Low Dimensional Manifold (ILDM). These methods effectively transform high-dimensional complex problems into lower dimensions, solving them without compromising crucial information about the complex systems modified for homogeneous reactive systems. Employing the sensitivity analysis by using the MATLAB's toolbox, we present the numerical findings in a tabular format obtained through MRTs. This study provides the understanding about the accessible exploration of numerical solutions, improving insights of the complex variation within the system.

6.
Heliyon ; 10(12): e32547, 2024 Jun 30.
Artículo en Inglés | MEDLINE | ID: mdl-38994117

RESUMEN

This study employs a Model Reduction Technique (MRT) to simplify the four-step catalytic carbon monoxide (CO) oxidation reaction. The C-matrix method identifies key elements, key/non key components, and key reactions, while the Intrinsic Low-Dimensional Manifold (ILDM) pinpoints a Slow-Invariant Manifold (SIM) important for understanding key species behavior. Sensitivity analysis can be considered for measuring the efficiency of the chemical species in detailed mechanism. This systematic approach contributes to optimizing and controlling complex reactions offering broad application potential. In addition to the mathematical proof, the validation of the given chemical model is rectified. The comparison between the slow invariant manifold of both reaction routes is reported and the computational based results performed in this study are obtained through MATLAB.

7.
PeerJ Comput Sci ; 10: e2051, 2024.
Artículo en Inglés | MEDLINE | ID: mdl-38983205

RESUMEN

The convergence of smart technologies and predictive modelling in prisons presents an exciting opportunity to revolutionize the monitoring of inmate behaviour, allowing for the early detection of signs of distress and the effective mitigation of suicide risks. While machine learning algorithms have been extensively employed in predicting suicidal behaviour, a critical aspect that has often been overlooked is the interoperability of these models. Most of the work done on model interpretations for suicide predictions often limits itself to feature reduction and highlighting important contributing features only. To address this research gap, we used Anchor explanations for creating human-readable statements based on simple rules, which, to our knowledge, have never been used before for suicide prediction models. We also overcome the limitation of anchor explanations, which create weak rules on high-dimensionality datasets, by first reducing data features with the help of SHapley Additive exPlanations (SHAP). We further reduce data features through anchor interpretations for the final ensemble model of XGBoost and random forest. Our results indicate significant improvement when compared with state-of-the-art models, having an accuracy and precision of 98.6% and 98.9%, respectively. The F1-score for the best suicide ideation model appeared to be 96.7%.

8.
Jpn J Radiol ; 2024 Jul 27.
Artículo en Inglés | MEDLINE | ID: mdl-39066984

RESUMEN

PURPOSE: To describe the first experience of patient dose optimization in developing AQD, SSDE and image quality-related DRLs for common CT examinations in the adult age group using the concept of AQD. MATERIALS AND METHODS: The recent published IQSC from 0 to 4 were used by radiologists for the assessment of image quality. The entire data were collected for five types (brain CT, chest CT, chest HRCT, abdomen KUB CT and abdomen + pelvic CT) CT investigations based on anatomic region (head, chest and abdomen + pelvic). The entire datasets of 264 patients were categorized into three groups based on their weights: group-1 (41-60 kg), group-2 (61-80 kg) and group-3 (81-100 kg). Only score-3 images were considered to assess median and 75th percentile values of CTDIvol and DLP to obtain AQDs and DRLs, respectively. RESULTS: Following the practical training of four radiologists on image quality scoring criteria for CT images, 264 (92%) out of 288 patient images were clinically acceptable as per IQSC for the study. The AQD (median) values in terms of CTDIvol for the mentioned weight groups were 25.8, 2.7, and 30.6 mGy, while the median DLP values for these groups were 496, 510 and 557 mGycm, respectively, for brain CT. The 75th percentile values in terms of CTDIvol were 30.2, 35.3 and 36.2 mGy, while in terms of DLP, they were 583, 619 and 781 mGycm for brain CT, respectively. Similar results are presented for the above-mentioned procedures, as well as in terms of SSDE. CONCLUSION: The first ever experience in obtaining AQD, SSDE and DRLs values for specific CT procedures couples image quality with dose indices, showing comparable values with other relevant studies. Hence, it will provide a baseline for comparison within the facility for future studies and facilitate dose optimization for other facilities aiming for improvement.

9.
ACS Omega ; 9(21): 22831-22838, 2024 May 28.
Artículo en Inglés | MEDLINE | ID: mdl-38826559

RESUMEN

In this study, we applied density functional theory to compute the electronic, optical, and thermal properties of MP (M = Li, Na, K). We find that the materials under consideration are stable, owing to the lack of negative frequencies in the phonon spectra. LiP exhibits an indirect band gap of 1.43 eV. NaP and KP have direct band gaps of 1.67 and 1.76 eV, respectively. The family of these composites shows strong absorption, observed by their very sharp absorption edges and confirmed by their direct transition from the valence to conduction band. They exhibit strong absorption below 4.0 eV in the optical spectra, which could serve in a solar cell device. The thermal calculations show high zT values of 0.74, 0.78, and 0.64 at 300 K for LiP, NaP, and KP, respectively. Thus, our results could be promising for electronic and thermal devices.

10.
Mol Biotechnol ; 2024 Jun 04.
Artículo en Inglés | MEDLINE | ID: mdl-38834897

RESUMEN

Dengue fever (DF) is an endemic disease that has become a public health concern around the globe. The NS3 protease-helicase enzyme is an important target for the development of antiviral drugs against DENV (dengue virus) due to its impact on viral replication. Inhibition of the activity of the NS3 protease-helicase enzyme complex significantly inhibits the infection associated with DENV. Unfortunately, there are no scientifically approved antiviral drugs for its prevention. However, this study has been developed to find natural bioactive molecules that can block the activity of the NS3 protease-helicase enzyme complex associated with DENV infection through molecular docking, MM-GBSA (molecular mechanics-generalized born surface area), and molecular dynamics (MD) simulations. Three hundred forty-two (342) compounds selected from twenty traditional medicinal plants were retrieved and screened against the NS3 protease-helicase protein by molecular docking and MM-GBSA studies, where the top six phytochemicals have been identified based on binding affinities. The six compounds were then subjected to pharmacokinetics and toxicity analysis, and we conducted molecular dynamics simulations on three protein-ligand complexes to validate their stability. Through computational analysis, this study revealed the potential of the two selected natural bioactive inhibitors (CID-440015 and CID-7424) as novel anti-dengue agents.

11.
Anim Biosci ; 2024 Jun 26.
Artículo en Inglés | MEDLINE | ID: mdl-38938025

RESUMEN

Objective: This study investigated the impact of supplementation of protease and organic acid on growth performance and other biological parameters in broilers fed poultry by-product meal (PBM) based diet. Methods: Five hundred-day-old broiler chicks (Ross 308) were distributed into five treatments with 5 replicates, each pen having 20 birds, and fed each group one of five isocaloric and isonitrogenous diets in two phases: stater phase (1-21 days) ME 3000 kcal/kg; CP 22%, and a finisher phase (22-35 days) ME 3200 kcal/kg; CP 19.5%. The dietary treatments were: 1) standard broiler ration (Cont); 2) The control diet with 25% of the soybean meal replaced by poultry by-product meal (PBM) on an equivalent protein basis (PBM); 3) PBM diet supplemented with 0.5 g/kg of protease (PBMP); 4) PBM diet supplemented with 1 g/kg organic acid (PBMO); and 5) PBM diet addition with 0.5 g/kg protease and 1 g/kg organic acid (PBMPO). Results: The overall data showed that FCR was improved (P<0.05) in the PBMP group. Apparent crude protein digestibility was higher (P<0.05) in both Cont and PBMP groups. Jejunal villus height (VH) increased (P<0.05) in PBMP and PBMPO groups, while only the PBMO group exhibited a higher (P<0.05) crypt depth (CD). Lipase activity was increased (P<0.05) in the PBMP, PBMO and PBMPO dietary treatments. However, trypsin activity showed a significant increase (P<0.05) in the PBMP and PBMO groups. Serum biochemistry increased (P<0.05) globulin and total protein levels in the PBMP group. Conclusion: PBM could partially replace the soybean meal with supplementation of either protease or organic acid in broiler diets without impairing overall growth performance. Furthermore, careful optimization must be considered when combining protease and organic acids.

12.
Molecules ; 29(11)2024 May 27.
Artículo en Inglés | MEDLINE | ID: mdl-38893400

RESUMEN

The outbreak of SARS-CoV-2, also known as the COVID-19 pandemic, is still a critical risk factor for both human life and the global economy. Although, several promising therapies have been introduced in the literature to inhibit SARS-CoV-2, most of them are synthetic drugs that may have some adverse effects on the human body. Therefore, the main objective of this study was to carry out an in-silico investigation into the medicinal properties of Petiveria alliacea L. (P. alliacea L.)-mediated phytocompounds for the treatment of SARS-CoV-2 infections since phytochemicals have fewer adverse effects compared to synthetic drugs. To explore potential phytocompounds from P. alliacea L. as candidate drug molecules, we selected the infection-causing main protease (Mpro) of SARS-CoV-2 as the receptor protein. The molecular docking analysis of these receptor proteins with the different phytocompounds of P. alliacea L. was performed using AutoDock Vina. Then, we selected the three top-ranked phytocompounds (myricitrin, engeletin, and astilbin) as the candidate drug molecules based on their highest binding affinity scores of -8.9, -8.7 and -8.3 (Kcal/mol), respectively. Then, a 100 ns molecular dynamics (MD) simulation study was performed for their complexes with Mpro using YASARA software, computed RMSD, RMSF, PCA, DCCM, MM/PBSA, and free energy landscape (FEL), and found their almost stable binding performance. In addition, biological activity, ADME/T, DFT, and drug-likeness analyses exhibited the suitable pharmacokinetics properties of the selected phytocompounds. Therefore, the results of this study might be a useful resource for formulating a safe treatment plan for SARS-CoV-2 infections after experimental validation in wet-lab and clinical trials.


Asunto(s)
Antivirales , Tratamiento Farmacológico de COVID-19 , Proteasas 3C de Coronavirus , Fitoquímicos , SARS-CoV-2 , Humanos , Antivirales/farmacología , Antivirales/química , Antivirales/uso terapéutico , Proteasas 3C de Coronavirus/antagonistas & inhibidores , Proteasas 3C de Coronavirus/metabolismo , Proteasas 3C de Coronavirus/química , COVID-19/virología , Simulación del Acoplamiento Molecular , Simulación de Dinámica Molecular , Fitoquímicos/farmacología , Fitoquímicos/química , Fitoquímicos/uso terapéutico , Extractos Vegetales/química , Extractos Vegetales/farmacología , Extractos Vegetales/uso terapéutico , Inhibidores de Proteasas/farmacología , Inhibidores de Proteasas/química , Inhibidores de Proteasas/uso terapéutico , SARS-CoV-2/efectos de los fármacos , SARS-CoV-2/enzimología
13.
Theriogenology ; 226: 219-227, 2024 Sep 15.
Artículo en Inglés | MEDLINE | ID: mdl-38917697

RESUMEN

During in-vitro maturation, the oocyte experiences stressful conditions that likely compromise its development. Epinephrine is a catecholamine that plays a vital role during cellular stress by scavenging free radicals. The hypothesis is that epinephrine addition in maturation media improves the developmental competence of oocytes in cattle and buffalo. The objectives of the experiments were to investigate the effect of epinephrine addition in maturation media on nuclear maturation, developmental competence, and oocyte mRNA abundance of genes related to antioxidants and growth pathways in cattle and buffalo. In experiment 1, cattle oocytes were matured for 24 h in maturation media supplemented with increasing concentrations of epinephrine 0, 0.01, 1.0, and 100 µM. Oocytes were cultured to assess cleavage at 48 h and blastocyst on day 7 of the culture. The cumulus-oocyte complexes (COCs) expansion, nuclear maturation, and oocyte mRNA abundance of genes (SOD1, GPX4, GDF9, CASP9) were evaluated. In experiment 2, buffalo oocytes were matured and assessed for development and mRNA abundance as described for cattle. In addition, the blastomere number was counted in the hatched blastocyst. The data were analyzed using GLIMMIX and MIXED procedures of SAS. Results revealed that the supplementation of epinephrine increased (P ≤ 0.03) the COCs expansion, nuclear maturation, and developmental competence of oocytes in cattle. Interestingly, all the responses were maximized (quadratic effect; P ≤ 0.08) at 1 µM concentrations. The mRNA abundance of genes in cattle oocytes was not affected by the treatment. The experiment in buffalo revealed that epinephrine increased blastocyst formation without affecting COCs expansion, and nuclear maturation. The higher blastocyst was achieved at 0.01 µM concentrations of epinephrine. Interestingly, the addition of epinephrine increased the mRNA abundance of genes related to antioxidant pathways (SOD1, GPX4). Moreover, supplementation of epinephrine increased the blastomere count of the hatched blastocyst in buffalo. In conclusion, epinephrine addition in maturation media benefited oocyte development in cattle and blastocyst yield in buffalo at 1 and 0.01 µM concentrations, respectively. It appears that the addition of epinephrine affected different cellular pathways, COCs expansion, and nuclear maturation in cattle and increased antioxidant genes for buffalo.


Asunto(s)
Búfalos , Medios de Cultivo , Epinefrina , Técnicas de Maduración In Vitro de los Oocitos , Oocitos , Animales , Bovinos , Epinefrina/farmacología , Técnicas de Maduración In Vitro de los Oocitos/veterinaria , Técnicas de Maduración In Vitro de los Oocitos/métodos , Oocitos/efectos de los fármacos , Femenino , ARN Mensajero/metabolismo , ARN Mensajero/genética , Desarrollo Embrionario/efectos de los fármacos
14.
ACS Omega ; 9(17): 19461-19480, 2024 Apr 30.
Artículo en Inglés | MEDLINE | ID: mdl-38708276

RESUMEN

Nile blue (NB) dye is a highly toxic substance that when discharged into sewage presents a significant risk to the environment and human health. Carbon-based nanomaterials, such as graphene oxide (GO), reduced graphene oxide (rGO), and their nanocomposites, offer considerable potential for eliminating hazardous pollutants from aqueous systems. In this study, we have successfully fabricated bare GO and rGO, and then, the rGO was decorated with silver (Ag) nanoparticles to develop the Ag-rGO composite. The as-prepared materials were characterized by various techniques, such as UV-visible (UV-vis) and Fourier transform infrared (FTIR) spectroscopies, X-ray diffraction (XRD), energy-dispersive X-ray (EDX), and scanning electron microscopy (SEM) to elucidate their structure, morphology, and chemical composition. The pollutant removal performance of the as-prepared materials was evaluated through a batch approach under the effect of various experimental variables for removal of NB dye from wastewater. As obvious, the Ag-rGO composite revealed exceptional performance for NB dye removal from wastewater, with a maximum removal percentage of 94% within 60 min, which is remarkably higher than those of the rGO (i.e., 59%) and GO (i.e., 22%), under the same experimental conditions. The adsorption data was analyzed with thermodynamics, isotherms, and kinetics models to better understand the physicochemical mechanisms driving the effective removal of the NB dye. The results reveal that Ag-rGO nanocomposite exhibit excellent adsorption ability as well as favorable thermodynamic and kinetic parameters for NB dye removal. It was also found that the presence of light enhanced the adsorptive removal of NB while using Ag-rGO as an adsorbent. The present study noted significant reusability of the Ag-rGO nanocomposite, likely due to minimal Ag leaching and/or the robust stability of the Ag-rGO. It is suggested that Ag-rGO-based hybrid materials could serve as promising candidates for efficiently adsorbing and catalytically removing various toxic pollutants from wastewater.

15.
Mar Pollut Bull ; 203: 116415, 2024 Jun.
Artículo en Inglés | MEDLINE | ID: mdl-38723552

RESUMEN

This study assessed the occurrence, origins, and potential risks of emerging perfluoroalkyl acids (PFAAs) for the first time in drinking water resources of Khyber Pakhtunkhwa, Pakistan. In total, 13 perfluoroalkyl carboxylic acids (PFCAs) with carbon (C) chains C4-C18 and 4 perfluoroalkyl sulfonates (PFSAs) with C chains C4-C10 were tested in both surface and ground drinking water samples using a high-performance liquid chromatography system (HPLC) equipped with an Agilent 6460 Triple Quadrupole liquid chromatography-mass spectrometry (LC-MS) system. The concentrations of ∑PFCAs, ∑PFSAs, and ∑PFAAs in drinking water ranged from 1.46 to 72.85, 0.30-8.03, and 1.76-80.88 ng/L, respectively. Perfluorobutanoic acid (PFBA), perfluorohexanoic acid (PFHxA), and perfluoropentanoic acid (PFPeA) were the dominant analytes in surface water followed by ground water, while the concentration of perfluorobutane sulfonate (PFBS), perfluorooctanoic acid (PFOA), perfluoroheptanoic acid (PFHpA), perfluorooctane sulfonate (PFOS), perfluorohexane sulfonate (PFHxS), perfluorononanoic acid (PFNA), perfluorodecanoic acid (PFDA), perfluoroundecanoic acid (PFUnDA), and perfluorododecanoic acid (PFDoDA) were greater than long-chain PFOA and PFOS. The correlation statistics, which showed a strong correlation (p < 0.05) between the PFAA analytes, potentially indicated the fate of PFAAs in the area's drinking water sources, whereas the hierarchical cluster analysis (HCA) and principal component analysis (PCA) statistics identified industrial, domestic, agricultural, and commercial applications as potential point and non-point sources of PFAA contamination in the area. From risk perspectives, the overall PFAA toxicity in water resources was within the ecological health risk thresholds, where for the human population the hazard quotient (HQ) values of individual PFAAs were < 1, indicating no risk from the drinking water sources; however, the hazard index (HI) from the ∑PFAAs should not be underestimated, as it may significantly result in potential chronic toxicity to exposed adults, followed by children.


Asunto(s)
Agua Potable , Monitoreo del Ambiente , Fluorocarburos , Contaminantes Químicos del Agua , Fluorocarburos/análisis , Agua Potable/química , Contaminantes Químicos del Agua/análisis , Medición de Riesgo , Pakistán , Ácidos Alcanesulfónicos/análisis , Humanos , Exposición a Riesgos Ambientales/estadística & datos numéricos , Análisis Multivariante
16.
Nanoscale ; 16(20): 9710-9727, 2024 May 23.
Artículo en Inglés | MEDLINE | ID: mdl-38682562

RESUMEN

Chemical and electrochemical Li-ion insertion in transition metal oxides, either via a phase transformation reaction (ions insert into specific crystallographic sites of the host lattice) or a solid solution insertion (ions distribute uniformly throughout the host lattice), enables high energy density electrochemical energy storage. Many phase transformation cathode materials, that undergo two-phase reactions, exhibit high theoretical capacities arising from multi-electron redox reactions. However, challenges in distortive phase transformations and uncontrolled phase nucleation, propagation, segregation, and co-existence continue to limit the energy density, (dis)charging rate performances, and cycling stability of available phase transformation cathode materials. Vanadium pentoxide (V2O5), a classical layered intercalation host material with high theoretical capacity, undergoes irreversible structural changes and capacity fading when intercalating more than one lithium ion per V2O5 unit in its thermodynamically stable phase. Here, we review recent synthetic strategies to alter the V-O connectivity, thereby alleviating distortive phase transformations and promoting solid solution-based Li-ion insertion in V2O5. We also summarize several widely accessible and classical molecular-based analytical tools that can provide local structural dynamics and phase transformation mechanism information on the lithiation of V2O5, including single-crystal X-ray diffraction, infrared and Raman spectroscopy, electron paramagnetic resonance, and nuclear magnetic resonance spectroscopy.

17.
Genome Med ; 16(1): 58, 2024 04 18.
Artículo en Inglés | MEDLINE | ID: mdl-38637822

RESUMEN

BACKGROUND: Klebsiella pneumoniae is a major bacterial and opportunistic human pathogen, increasingly recognized as a healthcare burden globally. The convergence of resistance and virulence in K. pneumoniae strains has led to the formation of hypervirulent and multidrug-resistant strains with dual risk, limiting treatment options. K. pneumoniae clones are known to emerge locally and spread globally. Therefore, an understanding of the dynamics and evolution of the emerging strains in hospitals is warranted to prevent future outbreaks. METHODS: In this study, we conducted an in-depth genomic analysis on a large-scale collection of 328 multidrug-resistant (MDR) K. pneumoniae strains recovered from 239 patients from a single major hospital in the western coastal city of Jeddah in Saudi Arabia from 2014 through 2022. We employed a broad range of phylogenetic and phylodynamic methods to understand the evolution of the predominant clones on epidemiological time scales, virulence and resistance determinants, and their dynamics. We also integrated the genomic data with detailed electronic health record (EHR) data for the patients to understand the clinical implications of the resistance and virulence of different strains. RESULTS: We discovered a diverse population underlying the infections, with most strains belonging to Clonal Complex 14 (CC14) exhibiting dominance. Specifically, we observed the emergence and continuous expansion of strains belonging to the dominant ST2096 in the CC14 clade across hospital wards in recent years. These strains acquired resistance mutations against colistin and extended spectrum ß-lactamase (ESBL) and carbapenemase genes, namely blaOXA-48 and blaOXA-232, located on three distinct plasmids, on epidemiological time scales. Strains of ST2096 exhibited a high virulence level with the presence of the siderophore aerobactin (iuc) locus situated on the same mosaic plasmid as the ESBL gene. Integration of ST2096 with EHR data confirmed the significant link between colonization by ST2096 and the diagnosis of sepsis and elevated in-hospital mortality (p-value < 0.05). CONCLUSIONS: Overall, these results demonstrate the clinical significance of ST2096 clones and illustrate the rapid evolution of an emerging hypervirulent and MDR K. pneumoniae in a clinical setting.


Asunto(s)
Klebsiella pneumoniae , Klebsiella , Humanos , Klebsiella/genética , Centros de Atención Terciaria , Filogenia , Plásmidos/genética , beta-Lactamasas/genética , Antibacterianos
18.
Environ Monit Assess ; 196(5): 425, 2024 Apr 04.
Artículo en Inglés | MEDLINE | ID: mdl-38573498

RESUMEN

The remediation of polluted soil and water stands as a paramount task in safeguarding environmental sustainability and ensuring a dependable water source. Biochar, celebrated for its capacity to enhance soil quality, stimulate plant growth, and adsorb a wide spectrum of contaminants, including organic and inorganic pollutants, within constructed wetlands, emerges as a promising solution. This review article is dedicated to examining the effects of biochar amendments on the efficiency of wastewater purification within constructed wetlands. This comprehensive review entails an extensive investigation of biochar's feedstock selection, production processes, characterization methods, and its application within constructed wetlands. It also encompasses an exploration of the design criteria necessary for the integration of biochar into constructed wetland systems. Moreover, a comprehensive analysis of recent research findings pertains to the role of biochar-based wetlands in the removal of both organic and inorganic pollutants. The principal objectives of this review are to provide novel and thorough perspectives on the conceptualization and implementation of biochar-based constructed wetlands for the treatment of organic and inorganic pollutants. Additionally, it seeks to identify potential directions for future research and application while addressing prevailing gaps in knowledge and limitations. Furthermore, the study delves into the potential limitations and risks associated with employing biochar in environmental remediation. Nevertheless, it is crucial to highlight that there is a significant paucity of data regarding the influence of biochar on the efficiency of wastewater treatment in constructed wetlands, with particular regard to its impact on the removal of both organic and inorganic pollutants.


Asunto(s)
Carbón Orgánico , Contaminantes Ambientales , Humedales , Monitoreo del Ambiente , Biodegradación Ambiental , Suelo , Agua
19.
Pharmaceuticals (Basel) ; 17(4)2024 Mar 28.
Artículo en Inglés | MEDLINE | ID: mdl-38675393

RESUMEN

SARS-CoV-2 infections, commonly referred to as COVID-19, remain a critical risk to both human life and global economies. Particularly, COVID-19 patients with weak immunity may suffer from different complications due to the bacterial co-infections/super-infections/secondary infections. Therefore, different variants of alternative antibacterial therapeutic agents are required to inhibit those infection-causing drug-resistant pathogenic bacteria. This study attempted to explore these bacterial pathogens and their inhibitors by using integrated statistical and bioinformatics approaches. By analyzing bacterial 16S rRNA sequence profiles, at first, we detected five bacterial genera and taxa (Bacteroides, Parabacteroides, Prevotella Clostridium, Atopobium, and Peptostreptococcus) based on differentially abundant bacteria between SARS-CoV-2 infection and control samples that are significantly enriched in 23 metabolic pathways. A total of 183 bacterial genes were found in the enriched pathways. Then, the top-ranked 10 bacterial genes (accB, ftsB, glyQ, hldD, lpxC, lptD, mlaA, ppsA, ppc, and tamB) were selected as the pathogenic bacterial key genes (bKGs) by their protein-protein interaction (PPI) network analysis. Then, we detected bKG-guided top-ranked eight drug molecules (Bemcentinib, Ledipasvir, Velpatasvir, Tirilazad, Acetyldigitoxin, Entreatinib, Digitoxin, and Elbasvir) by molecular docking. Finally, the binding stability of the top-ranked three drug molecules (Bemcentinib, Ledipasvir, and Velpatasvir) against three receptors (hldD, mlaA, and lptD) was investigated by computing their binding free energies with molecular dynamic (MD) simulation-based MM-PBSA techniques, respectively, and was found to be stable. Therefore, the findings of this study could be useful resources for developing a proper treatment plan against bacterial co-/super-/secondary-infection in SARS-CoV-2 infections.

20.
Pharmaceuticals (Basel) ; 17(4)2024 Mar 29.
Artículo en Inglés | MEDLINE | ID: mdl-38675404

RESUMEN

Histone deacetylases (HDACs) are enzymes that remove acetyl groups from ɛ-amino of histone, and their involvement in the development and progression of cancer disorders makes them an interesting therapeutic target. This study seeks to discover new inhibitors that selectively inhibit HDAC enzymes which are linked to deadly disorders like T-cell lymphoma, childhood neuroblastoma, and colon cancer. MOE was used to dock libraries of ZINC database molecules within the catalytic active pocket of target HDACs. The top three hits were submitted to MD simulations ranked on binding affinities and well-occupied interaction mechanisms determined from molecular docking studies. Inside the catalytic active site of HDACs, the two stable inhibitors LIG1 and LIG2 affect the protein flexibility, as evidenced by RMSD, RMSF, Rg, and PCA. MD simulations of HDACs complexes revealed an alteration from extended to bent motional changes within loop regions. The structural deviation following superimposition shows flexibility via a visual inspection of movable loops at different timeframes. According to PCA, the activity of HDACs inhibitors induces structural dynamics that might potentially be utilized to define the nature of protein inhibition. The findings suggest that this study offers solid proof to investigate LIG1 and LIG2 as potential HDAC inhibitors.

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