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1.
Chem Rev ; 123(8): 4602-4634, 2023 Apr 26.
Artículo en Inglés | MEDLINE | ID: mdl-37023354

RESUMEN

Porous organic cages (POCs) are a relatively new class of low-density crystalline materials that have emerged as a versatile platform for investigating molecular recognition, gas storage and separation, and proton conduction, with potential applications in the fields of porous liquids, highly permeable membranes, heterogeneous catalysis, and microreactors. In common with highly extended porous structures, such as metal-organic frameworks (MOFs), covalent organic frameworks (COFs), and porous organic polymers (POPs), POCs possess all of the advantages of highly specific surface areas, porosities, open pore channels, and tunable structures. In addition, they have discrete molecular structures and exhibit good to excellent solubilities in common solvents, enabling their solution dispersibility and processability─properties that are not readily available in the case of the well-established, insoluble, extended porous frameworks. Here, we present a critical review summarizing in detail recent progress and breakthroughs─especially during the past five years─of all the POCs while taking a close look at their strategic design, precise synthesis, including both irreversible bond-forming chemistry and dynamic covalent chemistry, advanced characterization, and diverse applications. We highlight representative POC examples in an attempt to gain some understanding of their structure-function relationships. We also discuss future challenges and opportunities in the design, synthesis, characterization, and application of POCs. We anticipate that this review will be useful to researchers working in this field when it comes to designing and developing new POCs with desired functions.

2.
Int J Mol Sci ; 25(15)2024 Jul 26.
Artículo en Inglés | MEDLINE | ID: mdl-39125762

RESUMEN

Glaucoma is a leading cause of permanent blindness, affecting 80 million people worldwide. Recent studies have emphasized the importance of neuroinflammation in the early stages of glaucoma, involving immune and glial cells. To investigate this further, we used the GSE27276 dataset from the GEO (Gene Expression Omnibus) database and neuroinflammation genes from the GeneCards database to identify differentially expressed neuroinflammation-related genes associated with primary open-angle glaucoma (POAG). Subsequently, these genes were submitted to Gene Ontology and the Kyoto Encyclopedia of Genes and Genomes for pathway enrichment analyses. Hub genes were picked out through protein-protein interaction networks and further validated using the external datasets (GSE13534 and GSE9944) and real-time PCR analysis. The gene-miRNA regulatory network, receiver operating characteristic (ROC) curve, genome-wide association study (GWAS), and regional expression analysis were performed to further validate the involvement of hub genes in glaucoma. A total of 179 differentially expressed genes were identified, comprising 60 upregulated and 119 downregulated genes. Among them, 18 differentially expressed neuroinflammation-related genes were found to overlap between the differentially expressed genes and neuroinflammation-related genes, with six genes (SERPINA3, LCN2, MMP3, S100A9, IL1RN, and HP) identified as potential hub genes. These genes were related to the IL-17 signaling pathway and tyrosine metabolism. The gene-miRNA regulatory network showed that these hub genes were regulated by 118 miRNAs. Notably, GWAS data analysis successfully identified significant single nucleotide polymorphisms (SNPs) corresponding to these six hub genes. ROC curve analysis indicated that our genes showed significant accuracy in POAG. The expression of these genes was further confirmed in microglia, Müller cells, astrocytes, and retinal ganglion cells in the Spectacle database. Moreover, three hub genes, SERPINA3, IL1R1, and LCN2, were validated as potential diagnostic biomarkers for high-risk glaucoma patients, showing increased expression in the OGD/R-induced glaucoma model. This study suggests that the identified hub genes may influence the development of POAG by regulation of neuroinflammation, and it may offer novel insights into the management of POAG.


Asunto(s)
Biología Computacional , Redes Reguladoras de Genes , Estudio de Asociación del Genoma Completo , Glaucoma de Ángulo Abierto , Mapas de Interacción de Proteínas , Glaucoma de Ángulo Abierto/genética , Humanos , Biología Computacional/métodos , Mapas de Interacción de Proteínas/genética , MicroARNs/genética , Perfilación de la Expresión Génica , Enfermedades Neuroinflamatorias/genética , Regulación de la Expresión Génica , Bases de Datos Genéticas , Ontología de Genes
3.
Sensors (Basel) ; 20(18)2020 Sep 15.
Artículo en Inglés | MEDLINE | ID: mdl-32942655

RESUMEN

Three-dimensional (3D) triangulation based on active binocular vision has increasing amounts of applications in computer vision and robotics. An active binocular vision system with non-fixed cameras needs to calibrate the stereo extrinsic parameters online to perform 3D triangulation. However, the accuracy of stereo extrinsic parameters and disparity have a significant impact on 3D triangulation precision. We propose a novel eye gaze based 3D triangulation method that does not use stereo extrinsic parameters directly in order to reduce the impact. Instead, we drive both cameras to gaze at a 3D spatial point P at the optical center through visual servoing. Subsequently, we can obtain the 3D coordinates of P through the intersection of the two optical axes of both cameras. We have performed experiments to compare with previous disparity based work, named the integrated two-pose calibration (ITPC) method, using our robotic bionic eyes. The experiments show that our method achieves comparable results with ITPC.


Asunto(s)
Fijación Ocular , Robótica , Visión Binocular , Prótesis Visuales , Imagenología Tridimensional
4.
Inorg Chem ; 58(9): 6184-6198, 2019 May 06.
Artículo en Inglés | MEDLINE | ID: mdl-31002247

RESUMEN

An eight-member series of CF3-substituted difluorophosphorus corroles was prepared for establishing a structure-activity profile of these high-potential photosensitizers. It consisted of preparing all four possible isomers of the monosubstituted corrole and complexes with 2-, 3-, 4-, and 5-CF3 groups on the macrocycle's periphery. The synthetic pathway to these CF3-substituted derivatives, beginning with (tpfc)PF2, involves two different initial routes: (i) direct electrophilic CF3 incorporation using FSO2CF2CO2Me and copper iodide, or (ii) bromination to achieve the 2,3,8,17,18-pentabrominated compound using excess bromine in methanol. Crystallographic investigations revealed that distortion of the original planar macrocycle is evident even in the monosubstituted case and that it becomes truly severe for the penta-CF3-substituted derivative 5. There is a shift in redox potentials of about 193 mV per -CF3 group, which decreases to only 120 mV for the fifth one in 5. Differences in the electronic spectra suggest that the Gouterman four orbital model decreases in relevance upon gradual -CF3 substitution, a conclusion that was corroborated by DFT calculations. The very significant energy lowering of the frontier orbitals suggested that photoexcitation should lead to a highly oxidizing photocatalyst. This hypothesis was proven true by finding that the most synthetically accessible CF3-substituted derivative is an excellent catalyst for the photoinduced conversion of bromide to bromine (phenol, toluene, and benzene assay).

5.
Angew Chem Int Ed Engl ; 57(21): 6242-6246, 2018 05 22.
Artículo en Inglés | MEDLINE | ID: mdl-29624849

RESUMEN

A novel method for the catalytic asymmetric dearomatization by visible-light-activated [2+2] photocycloaddition with benzofurans and one example of a benzothiophene is reported, thereby providing chiral tricyclic structures with up to four stereocenters including quaternary stereocenters. The benzofurans and the benzothiophene are functionalized at the 2-position with a chelating N-acylpyrazole moiety which permits the coordination of a visible-light-activatable chiral-at-rhodium Lewis acid catalyst. Computational molecular modeling revealed the origin of the unusual regioselectivity and identified the heteroatom in the heterocycle to be key for the regiocontrol.

6.
Molecules ; 22(4)2017 Mar 29.
Artículo en Inglés | MEDLINE | ID: mdl-28353679

RESUMEN

The mechanistic pathway of TEMPO/I2-mediated oxidative cyclization of N,N-diaryl amino alcohols 1 was investigated. Based on direct empirical experiments, three key intermediates (aminium radical cation 3, α-aminoalkyl radical 4, and iminium 5), four types of reactive species (radical TEMPO, cationic TEMPO, TEMPO-I, and iodo radical), and three types of pathways ((1) SET/PCET mechanism; (2) HAT/1,6-H transfer mechanism; (3) ionic mechanism) were assumed. Under the assumption, nine free energy diagrams were acquired through density functional theory calculations. From the comparison of solution-phase free energy, some possible mechanisms were excluded, and then the chosen plausible mechanisms were concretized using the more stable intermediate 7.


Asunto(s)
Amino Alcoholes/química , Ciclización , Estructura Molecular , Oxidación-Reducción
7.
Opt Express ; 23(7): 8430-40, 2015 Apr 06.
Artículo en Inglés | MEDLINE | ID: mdl-25968682

RESUMEN

We experimentally investigate the soliton formation and dynamics in the nonlinear propagation of the generated signal and probe beams in four-wave mixing (FWM) process with atomic coherence in a three-level atomic system, under the competition between focusing and defocusing nonlinearities, as well as between gain and dissipation, due to the third- and fifth-order nonlinear susceptibilities with opposite signs. With multi-parameter controllability and nonlinear competition in the system, fundamental, dipole, and azimuthally-modulated vortex FWM solitons can transform mutually from one to the other. Such investigations have potential applications in optical pattern formation and control, and all-optical communication.

8.
Opt Express ; 23(19): 25098-110, 2015 Sep 21.
Artículo en Inglés | MEDLINE | ID: mdl-26406709

RESUMEN

For the first time, we experimentally and theoretically research about the second-order nonlinear signal (SNS) including electromagnetically induced absorbing (EIA) and electromagnetically induced gain (EIG), six wave mixing band gap signal (SWM BGS) resulting from photonic band gap structure in an inverted Y-type four level system with the electromagnetically induced grating. The interplay between the SNS and SWM BGS is illustrated clearly for the first time. When we change the frequency detuning to make the SWM BGS and SNS overlap, the SWM BGS is suppressed and the intensity of SNS is strongest near the resonance point. We can control the intensity of the SWM BGS and EIG caused by the classic effect through changing the power of coupling field. And the changes on the EIA generated by the quantum effect are obtained by changing the power of dressing field. Since the SWM BGS is the enhancement of the four wave mixing band gap signal (FWM BGS), when we set FWM BGS as the input and SNS as the modulation role to control the amplification amplitude for the FWM BGS in our scheme, the adjustable optical amplifier can be obtained.

9.
Opt Express ; 22(24): 29544-53, 2014 Dec 01.
Artículo en Inglés | MEDLINE | ID: mdl-25606887

RESUMEN

For the first time, we experimentally and theoretically research about the probe transmission signal (PTS), the reflected four wave mixing band gap signal(FWM BGS) and fluorescence signal (FLS) under the double dressing effect in an inverted Y-type four level system. FWM BGS results from photonic band gap structure. We demonstrate that the characteristics of PTS, FWM BGS and FLS can be controlled by power, phase and the frequency detuning of the dressing beams. It is observed in our experiment that FWM BGS switches from suppression to enhancement, corresponding to the switch from transmission enhancement to absorption enhancement in the PTS with changing the relative phase. We also observe the relation among the three signals, which satisfy the law of conservation of energy. Such scheme could have potential applications in optical diodes, amplifiers and quantum information processing.


Asunto(s)
Fenómenos Electromagnéticos , Fotones , Procesamiento de Señales Asistido por Computador , Fluorescencia , Termodinámica
10.
ACS Omega ; 9(13): 15271-15281, 2024 Apr 02.
Artículo en Inglés | MEDLINE | ID: mdl-38585130

RESUMEN

Germin and Germin-like proteins (GLPs) are a class of plant proteins that are part of the Cupins superfamily, found in several plant organs including roots, seeds, leaves, and nectar glands. They play a crucial role in plant defense against pathogens and environmental stresses. Herein, this study focused on the promoter analysis of OsGLP12-3 in rice cultivar Swat-1 to elucidate its regulation and functions. The region (1863bp) of the OsGLP12-3 promoter from Swat-1 genomic DNA was amplified, purified, quantified, and cloned using Topo cloning technology, followed by sequencing. Further in silico comparative analysis was conducted between the OsGLP12-3 promoters from Nipponbare and Swat-1 using the Plant CARE database, identifying 24 cis-acting regulatory elements with diverse functions. These elements exhibited distinct distribution patterns in the 2 rice varieties. The OsGLP12-3 promoter revealed an abundance of regulatory elements associated with biotic and abiotic stress responses. Computational tools were employed to analyze the regulatory features of this region. In silico expression analysis of OsGLP12-3, considering various developmental stages, stress conditions, hormones, and expression timing, was performed using the TENOR tool. Pairwise alignment indicated 86% sequence similarity between Nipponbare and Swat-1. Phylogenetic analysis was conducted to explore the evolutionary relationship between the OsGLP12-3 and other plant GLPs. Additionally, 2 unique regulatory elements were modeled and docked, GARE and MBS to understand their hydrogen bonding interactions in gene regulation. The study highlights the importance of OsGLP12-3 in plant defense against biotic and abiotic stresses, supported by its expression patterns in response to various stressors and the presence of specific regulatory elements within its promoter region.

11.
Artículo en Inglés | MEDLINE | ID: mdl-39331558

RESUMEN

Step width is vital for gait stability, postural balance control, and fall risk reduction. However, estimating step width typically requires either fixed cameras or a full kinematic body suit of wearable inertial measurement units (IMUs), both of which are often too expensive and time-consuming for clinical application. We thus propose a novel data-augmented deep learning model for estimating step width in individuals with and without neurodegenerative disease using a minimal set of wearable IMUs. Twelve patients with neurodegenerative, clinically diagnosed Spinocerebellar ataxia type 3 (SCA3) performed over ground walking trials, and seventeen healthy individuals performed treadmill walking trials at various speeds and gait modifications while wearing IMUs on each shank and the pelvis. Results demonstrated step width mean absolute errors of 3.3 ± 0.7cm and 2.9 ± 0.5cm for the neurodegenerative and healthy groups, respectively, which were below the minimal clinically important difference of 6.0cm. Step width variability mean absolute errors were 1.5cm and 0.8cm for neurodegenerative and healthy groups, respectively. Data augmentation significantly improved accuracy performance in the neurodegenerative group, likely because they exhibited larger variations in walking kinematics as compared with healthy subjects. These results could enable clinically meaningful and accurate portable step width monitoring for individuals with and without neurodegenerative disease, potentially enhancing rehabilitative training, assessment, and dynamic balance control in clinical and real-life settings.

12.
Sci Rep ; 14(1): 10484, 2024 05 07.
Artículo en Inglés | MEDLINE | ID: mdl-38714767

RESUMEN

The current research aimed to study the green synthesis of silver oxide nanoparticles (AgONPs) using Rhynchosia capitata (RC) aqueous extract as a potent reducing and stabilizing agent. The obtained RC-AgONPs were characterized using UV, FT-IR, XRD, DLS, SEM, and EDX to investigate the morphology, size, and elemental composition. The size of the RC-AgONPs was found to be ~ 21.66 nm and an almost uniform distribution was executed by XRD analysis. In vitro studies were performed to reveal biological potential. The AgONPs exhibited efficient DPPH free radical scavenging potential (71.3%), reducing power (63.8 ± 1.77%), and total antioxidant capacity (88.5 ± 4.8%) to estimate their antioxidative power. Antibacterial and antifungal potentials were evaluated using the disc diffusion method against various bacterial and fungal strains, and the zones of inhibition (ZOI) were determined. A brine shrimp cytotoxicity assay was conducted to measure the cytotoxicity potential (LC50: 2.26 µg/mL). In addition, biocompatibility tests were performed to evaluate the biocompatible nature of RC-AgONPs using red blood cells, HEK, and VERO cell lines (< 200 µg/mL). An alpha-amylase inhibition assay was carried out with 67.6% inhibition. Moreover, In vitro, anticancer activity was performed against Hep-2 liver cancer cell lines, and an LC50 value of 45.94 µg/mL was achieved. Overall, the present study has demonstrated that the utilization of R. capitata extract for the biosynthesis of AgONPs offers a cost-effective, eco-friendly, and forthright alternative to traditional approaches for silver nanoparticle synthesis. The RC-AgONPs obtained exhibited significant bioactive properties, positioning them as promising candidates for diverse applications in the spheres of medicine and beyond.


Asunto(s)
Nanopartículas del Metal , Compuestos de Plata , Nanopartículas del Metal/química , Animales , Humanos , Compuestos de Plata/química , Compuestos de Plata/farmacología , Antioxidantes/farmacología , Antioxidantes/química , Artemia/efectos de los fármacos , Extractos Vegetales/química , Extractos Vegetales/farmacología , Tecnología Química Verde/métodos , Antibacterianos/farmacología , Antibacterianos/química , Pruebas de Sensibilidad Microbiana , Células Vero , Antifúngicos/farmacología , Antifúngicos/química , Plata/química , Plata/farmacología , Óxidos
13.
Artículo en Inglés | MEDLINE | ID: mdl-38554082

RESUMEN

Fluoride is widely present in nature, and human exposure to it is generally regarded as inevitable. High levels of fluoride intake induce acute and chronic illnesses. To reduce potential harm to the general public, it is essential to create selective fluoride detectors capable of providing a colorimetric response for naked-eye detection without the need for sophisticated equipment. Here, we report a one-pot synthesis of four different diaminomaleonitrile-derived Schiff base sensors. The terephthalaldehyde adduct provided a strong color change visible to the naked eye at a F- concentration level as low as 2 ppm. From the evaluation against other anions, such as CN-, I-, Br-, Cl-, NO3-, PO43-, OAc-, and HSO4-, the molecular sensor displayed a visible color change exclusively upon exposure to fluoride, underscoring exceptional selectivity. As a key intermediate for understanding the mechanism, HF2- was confirmed by 19F nuclear magnetic resonance. Theoretical calculations suggested a deprotonation-triggered bathochromic shift brought about by the unique electronic structure of the sensor. Furthermore, the simple synthetic protocol from economically accessible materials allowed for the preparation of the compound on a large scale, rendering it a highly practical visual fluoride sensor.

14.
Antioxidants (Basel) ; 13(5)2024 Apr 29.
Artículo en Inglés | MEDLINE | ID: mdl-38790650

RESUMEN

Bacterial infections trigger a multifaceted interplay between inflammatory mediators and redox regulation. Recently, accumulating evidence has shown that redox signaling plays a significant role in immune initiation and subsequent immune cell functions. This review addresses the crucial role of the thioredoxin (Trx) system in the initiation of immune reactions and regulation of inflammatory responses during bacterial infections. Downstream signaling pathways in various immune cells involve thiol-dependent redox regulation, highlighting the pivotal roles of thiol redox systems in defense mechanisms. Conversely, the survival and virulence of pathogenic bacteria are enhanced by their ability to counteract oxidative stress and immune attacks. This is achieved through the reduction of oxidized proteins and the modulation of redox-sensitive signaling pathways, which are functions of the Trx system, thereby fortifying bacterial resistance. Moreover, some selenium/sulfur-containing compounds could potentially be developed into targeted therapeutic interventions for pathogenic bacteria. Taken together, the Trx system is a key player in redox regulation during bacterial infection, and contributes to host-pathogen interactions, offering valuable insights for future research and therapeutic development.

15.
Sci Rep ; 14(1): 21225, 2024 09 11.
Artículo en Inglés | MEDLINE | ID: mdl-39261673

RESUMEN

Zinc oxide nanoparticles have wide range biological, biomedical and environmental applications. However, traditional nanofabrication of ZnONPs uses various toxic chemicals and organic solvents which limit their bio-applications. To overcome this hurdle, Bauhinia variegata derived buds extract was utilized to fabricate ZnONPs. The greenly generated ZnONPs were successfully prepared and extensively characterized using different analytical tools and the average crystalline size was calculated as 25.47 nm. Further, bioengineered ZnONPs were explored for multiple biological activities that revealed excellent therapeutic potentials. The antibacterial potential was determined using different bacterial strains. Pseudomonas aeruginosa (MIC: 137.5 µg/mL) was reported to be the most resistant variant while Bacillus subtilis (MIC: 34.38 µg/mL) was observed to be most susceptible bacterial strain. DPPH radical scavenging potential was measured to determine the antioxidant capacity of ZnONPs and the highest scavenging potential was observed as 82% at highest of 300 µg/mL. The fungicidal effect of green ZnONPs in comparison with Amphotericin B was assessed against five selected pathogenic fungal strains. The results revealed, Fusarium solani (MIC: 46.875 µg/mL) was least resistant and Aspergillus flavus (MIC: 187.5 µg/mL) was most resistant in fungicidal examination. Cytotoxicity potential of B.V@ZnONPs was analyzed against newly hatched nauplii of brine shrimps. The results for greenly produced ZnONPs was recorded as 39.78 µg/mL while 3.006 µg/mL was reported for positive control vincristine sulphate. The results confirmed the category of general cytotoxic for greenly synthesized nano sized B.V@ZnONPs.


Asunto(s)
Antibacterianos , Bauhinia , Nanopartículas del Metal , Pruebas de Sensibilidad Microbiana , Extractos Vegetales , Óxido de Zinc , Bauhinia/química , Extractos Vegetales/química , Extractos Vegetales/farmacología , Óxido de Zinc/química , Óxido de Zinc/farmacología , Nanopartículas del Metal/química , Antibacterianos/farmacología , Antibacterianos/química , Antioxidantes/farmacología , Antioxidantes/química , Antifúngicos/farmacología , Antifúngicos/química , Antifúngicos/síntesis química , Animales , Tecnología Química Verde/métodos
16.
ACS Omega ; 8(48): 45750-45762, 2023 Dec 05.
Artículo en Inglés | MEDLINE | ID: mdl-38075747

RESUMEN

Climate variability has been a catalytic factor in inducing both biotic and abiotic stresses, exerting detrimental impacts on crop yields. This, in turn, leads to the manifestation of biochemical and physiological impairments within plant systems. This study aimed to evaluate the effects of different concentrations of resorcinol and biochar on tomato (Lycopersicon esculentum Mill.) growth, primary and secondary metabolites, and antioxidant enzyme content levels. Biochar was synthesized from Cedrus deodara (Roxb. ex D. Don) G. Don, sawmill shavings using pyrolysis and subjected to comprehensive characterization employing contemporary techniques including scanning electron microscopy (SEM), energy-dispersive X-ray spectroscopy (EDX), X-ray diffraction (XRD) analysis, Fourier transform infrared (FTIR) spectroscopy, and UV-vis spectroscopy (UV). Both resorcinol at 0.1 µM/L and biochar at 30 mg/L significantly enhanced tomato seed germination and plant growth, promoting increased shoot/root length and fresh/dry weights in tomato plants compared to controls. This supplementation also amplifies tomato chlorophyll contents, growth metabolites, and antioxidant enzyme activities, contributing to robust plant development. Resorcinol at 0.1 µM/L concentration significantly enhanced total protein (79.9 µg/g), total phenol (58.8 µg/g), total proline (0.03 µg/g), total lipid (3.8 µg/g), total soluble sugar (42.5 µg/g), and flavonoid (0.09 µg/g) as compared to control. Biochar at 30 mg/L concentration showed maximum values of total protein (92.1 µg/g), total phenol (61.3 µg/g), total proline (0.03 µg/g), total lipid (5.5 µg/g), total soluble sugar (48.9 µg/g), and flavonoid (0.08 µg/g). This research indicated that foliar application of these specific concentrations of resorcinol and biochar has the ability to improve tomato plant growth, osmolytes, and antioxidant activity.

17.
Front Chem ; 11: 1274410, 2023.
Artículo en Inglés | MEDLINE | ID: mdl-37915542

RESUMEN

Future generations of solid-state lighting (SSL) will prioritize the development of innovative luminescent materials with superior characteristics. The phosphors converted into white light-emitting diodes (white LEDs) often have a blue-green cavity. Cyan-emitting phosphor fills the spectral gap and produces "full-visible-spectrum lighting." Full-visible spectrum lighting is beneficial for several purposes, such as light therapy, plant growth, and promoting an active and healthy lifestyle. The design of cyan garnet-type phosphors, like Ca2LuHf2Al3O12 (CLHAO), has recently been the subject of interest. This review study reports a useful cyan-emitting phosphor based on CLHAO composition with a garnet structure to have a cyan-to-green emitting color with good energy transfer. It could be employed as cyan filler in warm-white LED manufacturing. Due to its stability, ability to dope with various ions suitable for their desired qualities, and ease of synthesis, this garnet-like compound is a great host material for rare-earth ions. The development of CLHAO cyan-emitting phosphors has exceptionally high luminescence, resulting in high CRI and warm-white LEDs, making them a viable desire for LED manufacturing. The development of CLHAO cyan-emitting phosphors with diverse synthesis techniques, along with their properties and applications in white LEDs, are extensively covered in this review paper.

18.
J Biomol Struct Dyn ; 41(8): 3630-3646, 2023 05.
Artículo en Inglés | MEDLINE | ID: mdl-35380095

RESUMEN

This combined Al12E12 (E = N, P) surface adsorption and docking study describes the new possibility of prospective potential probing(photophysical/optical) and therapy(medicinal/biochemical) with these adsorbent conjugates. DFT investigations were undertaken herein to help generate geometrical models and better understand the possible favorable adsorption energetics. We attempt to explain their adsorption behaviors and docking involving SARS-CoV-2 viruses (PDB)to assess their possible pharmaceutical potential against the pandemic virus (COVID-19). The adsorption behavior of 8-hydroxy-2-methylquinoline (MQ) and its halogenated derivatives, 5,7-diiodo-8-hydroxy-2-methylquinoline (MQI), 5,7-dichloro-8-hydroxy-2-methylquinoline (MQCl), and 5,7-dibromo-8-hydroxy-2-methylquinoline (MQBr), with aluminum-nitrogen (AlN), and aluminum-phosphorous (AlP) fullerene-like nanocages is reported. A decrease in the hardness of the nanoclusters when adsorbed with drug molecules resulted in an incrementally improved chemical softness (see e.g., Hard-Soft Acid Base theory) indicating that reactivity of the drug molecule in the resulting complex increases upon cluster chemical adsorption. The energy gap is found to be maximized for AlN-MQ and minimized for AlP-MQI; the reduced density gradient (RDG) iso-surfaces and AIM studies also corroborated this. Therefore, these two were found, respectively, to be the least and most electrically conductive of the species under study. We selected a simple medicinal building block (chelator)in addition to selecting the cluster based on previous literature reports. Important parameters such as gap energies and global indices were determined. We assessed NLO properties. The SARS-CoV-2 virus PDB docking data for 6VW1, 6VYO, 6WKQ, 7AD1, 7AOL, 7B3C, were enlisted as ligand targets for studies of docking (PatchDock Server) using the requisite PDB geometries (For the structure of 6VW1, kindly see reference, 2020; For the structure of 6VYO kindly see reference, 2020; For the structure of 6WKQ kindly see reference, 2020; For the structure of 7AD1 kindly see reference, 2021; For the structure of 7AOL kindly see reference, 2021; For the structure of 7B3C kindly see reference, 2021). Such findings indicate that the AlN-drug conjugation have inhibitory effect against these selected receptors.Communicated by Ramaswamy H. Sarma.


Asunto(s)
COVID-19 , Quinolonas , Humanos , Adsorción , Aluminio , SARS-CoV-2 , Simulación del Acoplamiento Molecular , Prueba de COVID-19
19.
ChemSusChem ; 16(10): e202300211, 2023 May 19.
Artículo en Inglés | MEDLINE | ID: mdl-36815428

RESUMEN

There have been few reports on the substituent effect of main-group-element corrole complexes as ligand-centered homogeneous electrocatalysts for the hydrogen evolution reaction (HER). The key to comprehend the catalytic mechanism and develop efficient catalysts is the elucidation of the effects of electronic structure on the performance of energy-related small molecules. In this work, the "push-pull" electronic effect of the substituents on electrocatalytic HER of phosphorus corroles was investigated by using 5,10,15-tris(phenyl) corrole phosphorus (1P), 10-pentafluorophenyl-5,15-bis(phenyl) corrole phosphorus (2P), 10-phenyl-5,15-bis(pentafluorophenyl) corrole phosphorus (3P), 5,10,15-tris(pentafluorophenyl) corrole phosphorus (4P) complexes bearing hydroxyl axial ligands and different numbers of fluorine atoms on the meso-aryl substituents. The results revealed that the catalytic HER activity of phosphorus corroles decreased with the increasing of fluorine atom numbers, it follows in the order 1P>2P>3P>4P. Density functional theory (DFT) calculations show that the corrole 1P has the lowest free energy barrier in catalytic HER.

20.
Microorganisms ; 11(4)2023 Apr 20.
Artículo en Inglés | MEDLINE | ID: mdl-37110492

RESUMEN

Green nanotechnology has made the synthesis of nanoparticles a possible approach. Nanotechnology has a significant impact on several scientific domains and has diverse applications in different commercial areas. The current study aimed to develop a novel and green approach for the biosynthesis of silver oxide nanoparticles (Ag2ONPs) utilizing Parieteria alsinaefolia leaves extract as a reducing, stabilizing and capping agent. The change in color of the reaction mixture from light brown to reddish black determines the synthesis of Ag2ONPs. Further, different techniques were used to confirm the synthesis of Ag2ONPs, including UV-Visible spectroscopy, Fourier-transform infrared spectroscopy (FTIR), X-ray diffraction (XRD), scanning electron microscope (SEM), Energy-dispersive X-ray spectroscopy (EDX), zeta potential and dynamic light scattering (DLS) analyses. The Scherrer equation determined a mean crystallite size of ~22.23 nm for Ag2ONPs. Additionally, different in vitro biological activities have been investigated and determined significant therapeutic potentials. Radical scavenging DPPH assay (79.4%), reducing power assay (62.68 ± 1.77%) and total antioxidant capacity (87.5 ± 4.8%) were evaluated to assess the antioxidative potential of Ag2ONPs. The disc diffusion method was adopted to evaluate the antibacterial and antifungal potentials of Ag2ONPs using different concentrations (125-1000 µg/mL). Moreover, the brine shrimp cytotoxicity assay was investigated and the LC50 value was calculated as 2.21 µg/mL. The biocompatibility assay using red blood cells (<200 µg/mL) confirmed the biosafe and biocompatible nature of Ag2ONPs. Alpha-amylase inhibition assay was performed and reported 66% inhibition. In conclusion, currently synthesized Ag2ONPs have exhibited strong biological potential and proved as an attractive eco-friendly candidate. In the future, this preliminary research work will be a helpful source and will open new avenues in diverse fields, including the pharmaceutical, biomedical and pharmacological sectors.

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