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1.
BMC Plant Biol ; 24(1): 63, 2024 Jan 23.
Artículo en Inglés | MEDLINE | ID: mdl-38262953

RESUMEN

Salinity stress adversely affects agricultural productivity by disrupting water uptake, causing nutrient imbalances, and leading to ion toxicity. Excessive salts in the soil hinder crops root growth and damage cellular functions, reducing photosynthetic capacity and inducing oxidative stress. Stomatal closure further limits carbon dioxide uptake that negatively impact plant growth. To ensure sustainable agriculture in salt-affected regions, it is essential to implement strategies like using biofertilizers (e.g. arbuscular mycorrhizae fungi = AMF) and activated carbon biochar. Both amendments can potentially mitigate the salinity stress by regulating antioxidants, gas exchange attributes and chlorophyll contents. The current study aims to explore the effect of EDTA-chelated biochar (ECB) with and without AMF on maize growth under salinity stress. Five levels of ECB (0, 0.2, 0.4, 0.6 and 0.8%) were applied, with and without AMF. Results showed that 0.8ECB + AMF caused significant enhancement in shoot length (~ 22%), shoot fresh weight (~ 15%), shoot dry weight (~ 51%), root length (~ 46%), root fresh weight (~ 26%), root dry weight (~ 27%) over the control (NoAMF + 0ECB). A significant enhancement in chlorophyll a, chlorophyll b and total chlorophyll content, photosynthetic rate, transpiration rate and stomatal conductance was also observed in the condition 0.8ECB + AMF relative to control (NoAMF + 0ECB), further supporting the efficacy of such a combined treatment. Our results suggest that adding 0.8% ECB in soil with AMF inoculation on maize seeds can enhance maize production in saline soils, possibly via improvement in antioxidant activity, chlorophyll contents, gas exchange and morphological attributes.


Asunto(s)
Micorrizas , Antioxidantes , Zea mays , Carbón Orgánico , Ácido Edético , Clorofila A , Estrés Salino , Clorofila , Suelo
2.
Environ Res ; 247: 118127, 2024 Apr 15.
Artículo en Inglés | MEDLINE | ID: mdl-38220075

RESUMEN

Remediating inorganic pollutants is an important part of protecting coastal ecosystems, which are especially at risk from the effects of climate change. Different Phragmites karka (Retz) Trin. ex Steud ecotypes were gathered from a variety of environments, and their abilities to remove inorganic contaminants from coastal wetlands were assessed. The goal is to learn how these ecotypes process innovation might help reduce the negative impacts of climate change on coastal environments. The Phragmites karka ecotype E1, found in a coastal environment in Ichkera that was impacted by residential wastewater, has higher biomass production and photosynthetic pigment content than the Phragmites karka ecotypes E2 (Kalsh) and E3 (Gatwala). Osmoprotectant accumulation was similar across ecotypes, suggesting that all were able to successfully adapt to polluted marine environments. The levels of both total soluble sugars and proteins were highest in E2. The amount of glycine betaine (GB) rose across the board, with the highest levels being found in the E3 ecotype. The study also demonstrated that differing coastal habitats significantly influenced the antioxidant activity of all ecotypes, with E1 displaying the lowest superoxide dismutase (SOD) activity, while E2 exhibited the lowest peroxidase (POD) and catalase (CAT) activities. Significant morphological changes were evident in E3, such as an expansion of the phloem, vascular bundle, and metaxylem cell areas. When compared to the E3 ecotype, the E1 and E2 ecotypes showed striking improvements across the board in leaf anatomy. Mechanistic links between architectural and physio-biochemical alterations are crucial to the ecological survival of different ecotypes of Phragmites karka in coastal environments affected by climate change. Their robustness and capacity to reduce pollution can help coastal ecosystems endure in the face of persistent climate change.


Asunto(s)
Ecosistema , Ecotipo , Cambio Climático , Poaceae/química , Poaceae/metabolismo , Biomasa , Antioxidantes/metabolismo
3.
J Chem Phys ; 160(24)2024 Jun 28.
Artículo en Inglés | MEDLINE | ID: mdl-38912625

RESUMEN

In this work, pure and S-N/WO3 (1%-7%) nanoparticles (NPs) have been developed for the degradation of MB dye. Optical properties, vibrational analysis, morphology, structural analysis, and photocatalytic activity of the samples have been evaluated using a variety of characterization techniques, including UV-vis, PL, FTIR, SEM, and x-ray diffraction (XRD). The XRD patterns showed that the stability of the orthorhombic phase of WO3 was affected by the concentrations of S and N. In SEM, nanospheres with an average size of 80 nm of NPs have been observed. The PL results showed that the e-, h+ recombination rate for the S-N7%/WO3 sample was the lowest. The degradation of MB dye has also been investigated in order to investigate the photocatalytic performance. Remarkably, S-N7%/WO3 shows the best results, with a maximum degradation of 90% in 120 min. The stability of the improved catalyst was tested using recycling and trapping studies. S-N7%/WO3 catalyst's exceptional photocatalytic activity highlights its potential use in wastewater treatment. This study will be helpful for manufacturing innovation.

4.
Chem Biodivers ; : e202401430, 2024 Jun 20.
Artículo en Inglés | MEDLINE | ID: mdl-39031897

RESUMEN

A series of resveratrol surrogate molecules were designed, synthesized and biologically evaluated for inhibition of acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) along with anti-oxidant activity as potential novel multifunctional agents against Alzheimer's disease (AD). Six novel compounds were synthesized by reacting (E)-4-(3,5-Dimethoxystyryl) aniline with benzaldehyde and some selected derivatives of benzaldehyde in the presence of ethanol and a few drops of glacial acetic acid which followed the general scheme involved in the formation of Schiff bases. The spectral analysis data including FT-IR, 1H-NMR, 13C-NMR, and Mass spectroscopy results were found to be in good agreement with the newly synthesized compounds (Resveratrol Surrogate Molecules 1-6). The synthesized compounds were evaluated for their dual cholinesterase inhibitory activities, cytotoxic effect, and anti-oxidant potential. The results showed that compound RSM-5 showed potent inhibitory activity against AChE and BChE. In, addition the cytotoxicity of the compound RSM5 is less and found to be within the desirable limit indicating the potential safety of RSM5. Also, it possesses substantial anti-oxidant activity which qualifies RSM5 as an anti-AD agent. Taken together, these findings demonstrate that the molecule RSM5 had the most multifunctional properties and could be a promising lead molecule for the future development of drugs for Alzheimer's treatments.

5.
J Environ Manage ; 353: 120182, 2024 Feb 27.
Artículo en Inglés | MEDLINE | ID: mdl-38278112

RESUMEN

Randomly collected food waste results in inaccurate experimental data with poor reproducibility for composting. This study investigated standard food waste samples as replacements for randomly collected food waste. A response surface methodology was utilised to analyse data from a 28-day compost process optimisation experiment using collected food waste, and the optimal combination of composting parameters was derived. Experiments using different standard food waste samples (high oil and salt, high oil and sugar, balanced diet, and vegetarian) were conducted for 28 days under optimal conditions. The ranking of differences between the standard samples and collected food waste was vegetarian > balanced diet > high oil and sugar > high oil and salt. Statistical analysis indicated t-tests for increased oil and salt samples and collected food waste were not significant, and Cohen's d effect values were minimal. High oil and salt samples can be used as replacements for collected food waste in composting experiments.


Asunto(s)
Compostaje , Eliminación de Residuos , Eliminación de Residuos/métodos , Alimento Perdido y Desperdiciado , Alimentos , Estudios de Factibilidad , Reproducibilidad de los Resultados , Suelo , Cloruro de Sodio , Azúcares
6.
J Fluoresc ; 2023 Sep 05.
Artículo en Inglés | MEDLINE | ID: mdl-37668770

RESUMEN

Employing the Molecular Electron Density Theory, [3 + 2] cycloaddition processes between 4-chlorobenzenenitrileoxide and linalool, have been applied using the DFT/B3LYP/6-311(d,p) method, activation, reaction energies and the reactivity indices are calculated. In an investigation of conceptual DFT indices, LIL-1 will contribute to this reaction as a nucleophile, whilst NOX-2 will participate as an electrophile. This cyclization is regio, chemo and stereospecific, as demonstrated by the reaction and activation energies, in clear agreement with the experiment's results, in addition, ELF analysis revealed that the mechanism for this cycloaddition occurs in two steps. Furthermore, a docking study was conducted on the products studied, and the interaction with the protein protease COVID-19 (PDB ID: 6LU7), our results indicate that the presence of the -OH group increases the affinity of these products, moreover, adsorption study by chromatography was made on silica gel as support; our outcome reveals that the -OH group creates an intramolecular hydrogen bond in the product P2, while in the product P3 will create a hydrogen bond with the silica gel which makes the two products P2 and P3 are very easy to separate by chromatography, this result is in excellent agreement with the Rf retention value. The study might provide a fundamental for developing natural anti-viral compound in promoting human health.

7.
Environ Res ; 238(Pt 1): 117109, 2023 12 01.
Artículo en Inglés | MEDLINE | ID: mdl-37696324

RESUMEN

The synthesis of polymer-encapsulated metal nanoparticles is a growing field of area due to their long-term uses in the development of new technologies. The present study describes the synthesis of chitosan/silver nanocomposite using kaempferol for anticancer and bactericidal activity. The formation of Kf-CS/Ag nanocomposite was confirmed by the development of a brown color and UV-absorbance around 438 nm. The IR study was utilized to determine the existence of Kf and CS in the synthesized nanocomposite. TEM analysis demonstrated that the synthesized nanocomposite have a predominantly uniform spherical shape and size ranges 7-10 nm. EDX spectrum showed the existence of Ag, C, and N elements in the nanocomposite material. Further, Kf-CS/Ag nanocomposite exhibited potential in vitro inhibitory property against triple-negative breast cancer (TNBC) cells and their IC50 values was found to be 53 µg/mL. Moreover, fluorescent assays such as DAPI and AO/EtBr confirmed the apoptosis induction ability of Kf-CS/Ag nanocomposite in MDA-MB-231 cells. The synthesized Kf-CS/Ag nanocomposite showed significant and dose-depended antibacterial property against S. aureus and P. aeruginosa. Thus, the obtained findings demonstrated that the synthesized nanocomposite can be potentially used to improve human health as biocidal nanocomposite in biomedical sectors.


Asunto(s)
Quitosano , Nanopartículas del Metal , Nanocompuestos , Neoplasias de la Mama Triple Negativas , Humanos , Staphylococcus aureus , Plata , Quempferoles , Antibacterianos/farmacología , Pruebas de Sensibilidad Microbiana
8.
Molecules ; 28(19)2023 Sep 22.
Artículo en Inglés | MEDLINE | ID: mdl-37836592

RESUMEN

Zinc oxide nanoparticles have high levels of biocompatibility, a low impact on environmental contamination, and suitable to be used as an ingredient for environmentally friendly skincare products. In this study, biogenically synthesized zinc oxide nanoparticles using Dendrobium anosum are used as a reducing and capping agent for topical anti-acne nanogels, and the antimicrobial effect of the nanogel is assessed on Cutibacterium acne and Staphylococcus aureus. Dendrobium anosmum leaf extract was examined for the presence of secondary metabolites and its total amount of phenolic and flavonoid content was determined. Both the biogenically and chemogenic-synthesized zinc oxide nanoparticles were compared using UV-Visible spectrophotometer, FE-SEM, XRD, and FTIR. To produce the topical nanogel, the biogenic and chemogenic zinc oxide nanoparticles were mixed with a carbomer and hydroxypropyl-methyl cellulose (HPMC) polymer. The mixtures were then tested for physical and chemical characteristics. To assess their anti-acne effectiveness, the mixtures were tested against C. acne and S. aureus. The biogenic zinc oxide nanoparticles have particle sizes of 20 nm and a high-phase purity. In comparison to chemogenic nanoparticles, the hydrogels with biogenically synthesized nanoparticles was more effective against Gram-positive bacteria. Through this study, the hybrid nanogels was proven to be effective against the microbes that cause acne and to be potentially used as a green product against skin infections.


Asunto(s)
Acné Vulgar , Dendrobium , Nanopartículas del Metal , Nanopartículas , Óxido de Zinc , Nanogeles , Antibacterianos/farmacología , Antibacterianos/química , Staphylococcus aureus , Óxido de Zinc/química , Extractos Vegetales/farmacología , Extractos Vegetales/química , Nanopartículas/química , Acné Vulgar/tratamiento farmacológico , Nanopartículas del Metal/química , Espectroscopía Infrarroja por Transformada de Fourier , Pruebas de Sensibilidad Microbiana
9.
Medicina (Kaunas) ; 59(5)2023 May 10.
Artículo en Inglés | MEDLINE | ID: mdl-37241144

RESUMEN

Background and Objectives: The health-related mobile applications (app) might assist in promoting inclusive health and tele-treatment, especially for the less severe diseases. In this paper, a study had been done to determine the app's reliability in terms of raters and the app's agreement with the Snellen chart. Materials and Methods: A cross-sectional sectional study was conducted between November 2019 and September 2020. Participants were selected via purposive sampling from selected communities in Terengganu state. All participants underwent vision testing with the Vis-Screen app and Snellen chart for validity and reliability accordingly. Results: A total of 408 participants were involved, with a mean age of 29.3. The sensitivity of the presenting vision of the right eye (PVR) ranged from 55.6% to 88.4%, with specificity between 94.7% to 99.3%, while the positive and negative predictive values were between 57.9% and 81.7% and 96.8% and 99.0%, respectively. The positive likelihood ratios ranged between 16.73 and 73.89, whereas the negative likelihood ratios ranged from 0.12 to 0.45. The area under the receiver operating characteristic curve (AUC) for all cut-off points ranged between 0.93 and 0.97, and the optimum cut-off point was at 6/12. The kappa values for intra-rater and inter-rater were 0.85 and 0.75, respectively, while the app's reliability with the Snellen chart was 0.61. Conclusions: Vis-Screen was concluded to be valid and reliable for use as a screening tool for detecting individuals with visual impairment and blindness in the community. A valid and reliable portable vision screener like Vis-Screen will help expand the eye care feasibility while providing similar accuracy as the conventional charts in clinical practices.


Asunto(s)
Teléfono Inteligente , Selección Visual , Humanos , Adulto , Estudios Transversales , Reproducibilidad de los Resultados , Ceguera/diagnóstico
10.
Environ Monit Assess ; 188(1): 40, 2016 Jan.
Artículo en Inglés | MEDLINE | ID: mdl-26687083

RESUMEN

Centella asiatica is a commonly used medicinal plant in Malaysia. As heavy metal accumulation in medicinal plants which are highly consumed by human is a serious issue, thus the assessment of heavy metals in C. asiatica is important for the safety of consumers. In this study, the heavy metal accumulation in C. asiatica and the potential health risks were investigated. Samples of C. asiatica and surface soils were collected from nine different sites around Peninsular Malaysia. The concentration of six heavy metals namely Cd, Cu, Ni, Fe, Pb and Zn were determined by air-acetylene flame atomic absorption spectrophotometer (AAS). The degree of anthropogenic influence was assessed by calculating the enrichment factor (EF) and index of geoaccumulation (Igeo). The heavy metal uptake into the plant was estimated through the calculation of translocation factor (TF), bioconcentration factor (BCF) and correlation study. Estimated daily intakes (EDI) and target hazard quotients (THQ) were used to determine the potential health risk of consuming C. asiatica. The results showed that the overall surface soil was polluted by Cd, Cu and Pb, while the uptake of Zn and Ni by the plants was high. The value of EDI and THQ showed that the potential of Pb toxicity in C. asiatica was high as well. As heavy metal accumulation was confirmed in C. asiatica, daily consumption of the plant derived from polluted sites in Malaysia was not recommended.


Asunto(s)
Centella/química , Monitoreo del Ambiente , Metales Pesados/análisis , Contaminantes del Suelo/análisis , Contaminación Ambiental/estadística & datos numéricos , Humanos , Malasia , Riesgo , Suelo
11.
J Environ Biol ; 36(6): 1277-81, 2015 Nov.
Artículo en Inglés | MEDLINE | ID: mdl-26688961

RESUMEN

A novel whole cell-based biosensor was constructed using Daucus carota cell as a biological component, with in vivo ß-carotene as a reporter group. In this biosensor, the cells were immobilized using agarose gel, and change in in vivo ß-carotene, before and after exposure of cells to heavy metals was noted using spectrophotometer at λ = 450 nm. Biosensor was found to operate at its optimum condition using cells from day-14 culture with density of 8 x 10(5) cells/cuvette, and immobilized with 0.5 % agarose at 45°C. The performance of biosensor was affected by pH with the best response produced at pH 7.5. Pb and Cu tests showed that biosensor was able to detect the presence of both heavy metals within the range of 0.01 ppm- 10.00 ppm. The performance of biosensor decreased in stability test with prolonged storage of 40 days, with a stable performance obtained after 10 days of storage. The results showed that ß-carotene contain in naturally available cell D. carota responded well to the presence of heavy metals. It is a good indication that biosensor designed is a good candidate to be used for environmental toxicity assessment.


Asunto(s)
Técnicas Biosensibles , Monitoreo del Ambiente/instrumentación , Metales Pesados/química , beta Caroteno/química , Monitoreo del Ambiente/métodos , Concentración de Iones de Hidrógeno
12.
Heliyon ; 10(11): e31316, 2024 Jun 15.
Artículo en Inglés | MEDLINE | ID: mdl-38868065

RESUMEN

Zinc oxide nanoparticles (ZnO NPs) have become a highly regarded substance in various industries especially biologically synthesized ZnO NPs due to their adherence to the principles of green chemistry. However, concerns have been raised regarding the potential cytotoxic effects of ZnO NPs on biological systems. This study aimed to investigate and compare the cytotoxicity of ZnO NPs that were synthesized through chemical (C-ZnO NPs) and green approach using Musa acuminata leaf aqueous extract (Ma-ZnO NPs) on Vero cells. Characterization of ZnO NPs through Uv-Vis, FESEM, EDX, XRD, FTIR and XPS confirmed the successful synthesis of C- and Ma-ZnO NPs. MTT and ROS assays revealed that C- and Ma-ZnO NPs induced a concentration- and time-dependent cytotoxic effect on Vero cells. Remarkably, Ma-ZnO NPs showed significantly higher cell viability compared to C-ZnO NPs. The corelation of ROS and vell viability suggest that elevated ROS levels can lead to cell damage and even cell death. Flow cytometry analysis indicated that Ma-ZnO NPs exposed cells had more viable cells and a smaller cell population in the late and early apoptotic stage. Furthermore, more cells were arrested in the G1 phase upon exposure to C-ZnO NPs, which is associated with oxidative stress and DNA damage caused by ROS generation, proving its higher cytotoxicity than Ma-ZnO NPs. Similarly, time-dependent cytotoxicity and morphological alterations were observed in C- and Ma-ZnO NPs treated cells, indicating cellular damage. Furthermore, fluorescence microscopy also demonstrated a time-dependent increase in ROS formation in cells exposed to C- and Ma-ZnO NPs. In conclusion, the findings suggest that green ZnO NPs possess a favourable biocompatibility profile, exhibiting reduced cytotoxicity compared to chemically synthesized ZnO NPs on Vero cells. These results emphasize the potential of green synthesis methods for the development of safer and environmentally friendly ZnO NPs.

13.
Front Pharmacol ; 15: 1331062, 2024.
Artículo en Inglés | MEDLINE | ID: mdl-38384298

RESUMEN

There are two main ways to discover or design small drug molecules. The first involves fine-tuning existing molecules or commercially successful drugs through quantitative structure-activity relationships and virtual screening. The second approach involves generating new molecules through de novo drug design or inverse quantitative structure-activity relationship. Both methods aim to get a drug molecule with the best pharmacokinetic and pharmacodynamic profiles. However, bringing a new drug to market is an expensive and time-consuming endeavor, with the average cost being estimated at around $2.5 billion. One of the biggest challenges is screening the vast number of potential drug candidates to find one that is both safe and effective. The development of artificial intelligence in recent years has been phenomenal, ushering in a revolution in many fields. The field of pharmaceutical sciences has also significantly benefited from multiple applications of artificial intelligence, especially drug discovery projects. Artificial intelligence models are finding use in molecular property prediction, molecule generation, virtual screening, synthesis planning, repurposing, among others. Lately, generative artificial intelligence has gained popularity across domains for its ability to generate entirely new data, such as images, sentences, audios, videos, novel chemical molecules, etc. Generative artificial intelligence has also delivered promising results in drug discovery and development. This review article delves into the fundamentals and framework of various generative artificial intelligence models in the context of drug discovery via de novo drug design approach. Various basic and advanced models have been discussed, along with their recent applications. The review also explores recent examples and advances in the generative artificial intelligence approach, as well as the challenges and ongoing efforts to fully harness the potential of generative artificial intelligence in generating novel drug molecules in a faster and more affordable manner. Some clinical-level assets generated form generative artificial intelligence have also been discussed in this review to show the ever-increasing application of artificial intelligence in drug discovery through commercial partnerships.

14.
Heliyon ; 10(7): e28623, 2024 Apr 15.
Artículo en Inglés | MEDLINE | ID: mdl-38590870

RESUMEN

The (E)-4-((4-hydroxy-3-methoxy-5-nitrobenzylidene) amino) pyrimidin-2(1H)-one (C5NV) was synthesized from cytosine and 5-nitrovanilline by simple straightforward condensation reaction. The structural characteristics of the compound was determined and optimized by WB97XD/cc-pVDZ basis set. The vibrational frequencies were computed and subsequently compared to the experimental frequencies. We investiated the electronic properties of the synthesized compound in gas and solvent phases using the time-dependent density functional theory (TD-DFT) approach, and compared them to experimental values. The fluorescence study showed three different wavelengths indicating the nature of the optical material properties. Frontier molecular orbital (FMO) and molecular electrostatic potential (MEP) analyses were conducted for the title compound, and electron localized functions (ELF) and localized orbital locators (LOL) were used to identify the orbital positions of localized and delocalized atoms. Non-covalent interactions (H-bond interactions) were investigated using reduced density gradients (RDGs). The objective of the study was to determine the physical, chemical, and biological properties of the C5NV. The molecular docking study was conducted between C5NV and 2XNF protein, its lowest binding energy score is -7.92 kcal/mol.

15.
Glob Chall ; 8(1): 2300187, 2024 Jan.
Artículo en Inglés | MEDLINE | ID: mdl-38223890

RESUMEN

Green nanotechnology, an emerging field, offers economic and social benefits while minimizing environmental impact. Nanoparticles, pivotal in medicine, pharmaceuticals, and agriculture, are now sourced from green plants and microorganisms, overcoming limitations of chemically synthesized ones. In agriculture, these green-made nanoparticles find use in fertilizers, insecticides, pesticides, and fungicides. Nanofertilizers curtail mineral losses, bolster yields, and foster agricultural progress. Their biological production, preferred for environmental friendliness and high purity, is cost-effective and efficient. Biosensors aid early disease detection, ensuring food security and sustainable farming by reducing excessive pesticide use. This eco-friendly approach harnesses natural phytochemicals to boost crop productivity. This review highlights recent strides in green nanotechnology, showcasing how green-synthesized nanomaterials elevate crop quality, combat plant pathogens, and manage diseases and stress. These advancements pave the way for sustainable crop production systems in the future.

16.
Heliyon ; 10(9): e29566, 2024 May 15.
Artículo en Inglés | MEDLINE | ID: mdl-38707390

RESUMEN

The newly synthesized imidazole derivative namely, 4,5-bis[(E)-2-phenylethenyl]-1H,1'H-2,2'-biimidazole (KA1), was studied for its molecular geometry, docking studies, spectral analysis and density functional theory (DFT) studies. Experimental vibrational frequencies were compared with scaled ones. The reactivity sites were determined using average localized ionization analysis (ALIE), electron localized function (ELF), localized orbital locator (LOL), reduced density gradient (RDG), Fukui functions and frontier molecular orbital (FMO). Due to the solvent effect, a lower gas phase energy gap was observed. Through utilization of the noncovalent interaction (NCI) method, the hydrogen bond interaction, steric effect and Vander Walls interaction were investigated. Molecular docking simulations were employed to determine the specific atom inside the molecules that exhibits a preference for binding with protein. The parameters for the molecular electrostatic potential (MESP) and global reactivity descriptors were also determined. The thermodynamic characteristics were determined through calculations employing the B3LYP/cc-pVDZ basis set. Antimicrobial activity was carried out using the five different microorganisms like Escherichia coli, Streptococcus pneumoniae, Staphylococcus aureus, Klebsiella pneumoniae and Candida albicans.

17.
BMC Chem ; 18(1): 76, 2024 Apr 18.
Artículo en Inglés | MEDLINE | ID: mdl-38637900

RESUMEN

Nod-like receptor protein 3 (NLRP-3), is an intracellular sensor that is involved in inflammasome activation, and the aberrant expression of NLRP3 is responsible for diabetes mellitus, its complications, and many other inflammatory diseases. NLRP3 is considered a promising drug target for novel drug design. Here, a pharmacophore model was generated from the most potent inhibitor, and its validation was performed by the Gunner-Henry scoring method. The validated pharmacophore was used to screen selected compounds databases. As a result, 646 compounds were mapped on the pharmacophore model. After applying Lipinski's rule of five, 391 hits were obtained. All the hits were docked into the binding pocket of target protein. Based on docking scores and interactions with binding site residues, six compounds were selected potential hits. To check the stability of these compounds, 100 ns molecular dynamic (MD) simulations were performed. The RMSD, RMSF, DCCM and hydrogen bond analysis showed that all the six compounds formed stable complex with NLRP3. The binding free energy with the MM-PBSA approach suggested that electrostatic force, and van der Waals interactions, played a significant role in the binding pattern of these compounds. Thus, the outcomes of the current study could provide insights into the identification of new potential NLRP3 inflammasome inhibitors against diabetes and its related disorders.

18.
Int J Pharm X ; 7: 100231, 2024 Jun.
Artículo en Inglés | MEDLINE | ID: mdl-38322276

RESUMEN

Over the last two decades, researchers have paid more attention to magnetic nanosystems due to their wide application in diverse fields. The metal nanomaterials' antimicrobial and biocidal properties make them an essential nanosystem for biomedical applications. Moreover, the magnetic nanosystems could have also been used for diagnosis and treatment because of their magnetic, optical, and fluorescence properties. Superparamagnetic iron oxide nanoparticles (SPIONs) and quantum dots (QDs) are the most widely used magnetic nanosystems prepared by a simple process. By surface modification, researchers have recently been working on conjugating metals like silica, copper, and gold with magnetic nanosystems. This hybridization of the nanosystems modifies the structural characteristics of the nanomaterials and helps to improve their efficacy for targeted drug and gene delivery. The hybridization of metals with various nanomaterials like micelles, cubosomes, liposomes, and polymeric nanomaterials is gaining more interest due to their nanometer size range and nontoxic, biocompatible nature. Moreover, they have good injectability and higher targeting ability by accumulation at the target site by application of an external magnetic field. The present article discussed the magnetic nanosystem in more detail regarding their structure, properties, interaction with the biological system, and diagnostic applications.

19.
Front Plant Sci ; 15: 1255979, 2024.
Artículo en Inglés | MEDLINE | ID: mdl-38481405

RESUMEN

Background: Brassica oleracea var. botrytis is an annual or biennial herbaceous vegetable plant in the Brassicaceae family notable for its edible blossom head. A lot of effort has gone into finding defense-associated proteins in order to better understand how cauliflower and pathogens interact. Endophytes are organisms that live within the host plant and reproduce. Endophytes are bacteria and fungi that reside in plant tissues and can either help or harm the plant. Several species have aided molecular biologists and plant biotechnologists in various ways. Water is essential for a healthy cauliflower bloom. When the weather is hot, this plant dries up, and nitrogen scarcity can be detrimental to cauliflower growth. Objective: The study sought to discern plant growth promoting (PGP) compounds that can amplify drought resilience and boost productivity in cauliflower. Methods: Investigations were centered on endophytes, microorganisms existing within plant tissues. The dual role of beneficial and detrimental Agrobacterium was scrutinized, particularly emphasizing the ethylene precursor compound, 1-amino-cyclopropane-1-carboxylic acid (ACCA). Results: ACCA possessed salient PGP traits, particularly demonstrating a pronounced enhancement of drought resistance in cauliflower plants. Specifically, during the pivotal marketable curd maturity phase, which necessitates defense against various threats, ACCA showcased a binding energy of -8.74 kcal/mol. Conclusion: ACCA holds a significant promise in agricultural productivity, with its potential to boost drought resistance and cauliflower yield. This could be particularly impactful for regions grappling with high temperatures and possible nitrogen shortages. Future research should explore ACCA's performance under diverse environmental settings and its applicability in other crops.

20.
Heliyon ; 10(2): e24728, 2024 Jan 30.
Artículo en Inglés | MEDLINE | ID: mdl-38312566

RESUMEN

The study examined various properties of synthesized copolyesters PESC and PPSC. Inherent viscosities of the copolyesters, measured in 1,4-dioxane at 32 °C, were 0.65 dL/g for PESC and 0.73 dL/g for PPSC. Fourier-Transform Infrared Spectroscopy (FT-IR) revealed distinct absorption bands associated with ester carbonyl stretching, C-H bending vibration, C-H group symmetry stretching, and C-O stretching vibrations. 1H and 13C Nuclear magnetic Resonance (NMR) spectroscopy were used to identify specific protons and carbon groups in the polymer chain, revealing the molecular structure of the copolyesters. Differential Scanning Calorimetry (DSC) identified the glass transition, melting, and decomposition temperatures for both copolyesters, indicating variations in the crystalline nature of the copolymers. XRD Spectral studies further elaborated on the crystalline nature, indicating that PPSC is less amorphous than PESC. Biodegradation analysis showed that PESC degrades more quickly than PPSC, with degradation decreasing as the number of methylene groups increase. Scanning Electron Microscopy (SEM) images depicted the surface morphology of the copolyesters before and after degradation, revealing a more roughened surface with pits post-degradation. These findings provide comprehensive insights into the structural and degradable properties of PESC and PPSC copolyesters.

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