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1.
Analyst ; 2024 May 07.
Artículo en Inglés | MEDLINE | ID: mdl-38713504

RESUMEN

We have successfully synthesized quinoline derivatives that exhibit easy scalability and responsiveness to multiple stimuli. These derivatives are capable of forming self-assembled nanoscopic aggregates in an aqueous medium. Consequently, when placed in an aqueous environment, we observe dual fluorescence originating from both twisted intramolecular charge transfer and aggregation-induced emission. The introduction of nerve gas agents, such as diethyl chlorophosphate (DClP) or diethylcyanophosphate (DCNP), to the probe molecules facilitates the charge-transfer process, resulting in a red-shift in absorption maxima. Notably, when operating in fluorescence mode, both of these analytes produce distinct output signals, making them easily distinguishable. DCNP generates a blue fluorescence, while the addition of DClP yields cyan fluorescence. Our mechanistic investigation reveals that the initial step involves phosphorylation of the quinoline nitrogen end. However, in the case of DCNP, the released cyanide ion subsequently attacks the carbonyl carbon centre, forming a cyanohydrin derivative. The response to these target analytes appears to be influenced by the nucleophilicity of the quinoline nitrogen end and the electrophilic nature of the carbonyl unit.

2.
Langmuir ; 2024 May 15.
Artículo en Inglés | MEDLINE | ID: mdl-38748624

RESUMEN

Suitable functional group-engineered π-conjugated aromatic dimides based on perylene (PDI) and naphthyl scaffolds (NDI) demonstrated excellent sensitivity toward different gaseous analytes. However, to date, no methodical analysis has been performed to rationalize molecular-level interactions in the context of optical transduction, which is essential for systematic performance optimization of NDI/PDI-based molecular sensors. Therefore, in this present work, NDI/PDI scaffolds have been designed with amino acid functional groups (alanine, ALA and glutamic acid, GLU) at the terminal positions, and we subsequently compared the efficacy of four different imide derivatives as model hosts for hydrazine adsorption. Specifically, the adsorption of hydrazine at different interaction sites has been thoroughly investigated using ab initio calculations, where the adsorption energy, charge transfer, and recovery time have been emphasized. Theoretical results exhibit that irrespective of host specification the COOH groups offer a primary interaction site for hydrazine through the hydrogen bonding interaction. The presence of more COOH groups and relatively stronger interaction with secondary edge oxygen ensure that GLU functional moieties are a superior choice over ALU for efficient hydrazine binding. The molecular energy spectrum analysis exhibits more favorable HOMO/LUMO gap variations after hydrazine interaction in the case of PDI derivatives irrespective to the nature of the amino acid residues. Therefore, by a combination of both factors, PDI-GLU has been identified as the most suitable host molecule for hydrazine among four derivatives. Finally, the key theoretical predictions has been later experimentally validated by analyzing UV-visible spectroscopy and NMR studies, wherein the mechanism of interaction has also been experimentally verified by EPR analysis and FT-IR studies.

3.
ACS Appl Bio Mater ; 7(4): 2346-2353, 2024 Apr 15.
Artículo en Inglés | MEDLINE | ID: mdl-38556982

RESUMEN

In this study, we designed and synthesized metalloporphyrin derivatives (with Ni and Zn) specifically intended for the fluorescence detection of nicotine in aqueous solutions. Our results showcased a notable selectivity for nicotine over other naturally occurring food toxins, exhibiting an exceptional sensitivity with a limit of detection as low as 7.2 nM. Through mechanistic investigations (1H NMR, FT-IR, etc.), we elucidated the binding mechanism, revealing the specific interaction between the pyridine ring of nicotine and the metal center, while the N atom pyrrolidine unit engaged in the hydrogen bonding with the side chain of the porphyrin ring. Notably, we observed that the nature of the metal center dictated the extent of interaction with nicotine; particularly, Zn-porphyrin demonstrated a superior response compared to Ni-porphyrin. Furthermore, we performed the quantitative estimation of nicotine in commercially available tobacco products. Additionally, we conducted the antibacterial (Staphylococcus aureus and Escherichia coli) and antifungal (Candida albicans) activities of the porphyrin derivatives.


Asunto(s)
Metaloporfirinas , Porfirinas , Metaloporfirinas/farmacología , Nicotina/farmacología , Espectroscopía Infrarroja por Transformada de Fourier , Antibacterianos/farmacología , Antibacterianos/química , Metales , Porfirinas/farmacología , Porfirinas/química , Escherichia coli
4.
Anal Methods ; 16(17): 2643-2653, 2024 May 03.
Artículo en Inglés | MEDLINE | ID: mdl-38624187

RESUMEN

A pair of pyrene-based chalcogen derivatives have been developed, which demonstrate multimodal ratiometric response towards hydrazine. Although these probes share a common pyrene core and differ primarily in the electronic nature of their terminal side arms, they display distinct photophysical properties. Notably, both probes undergo significant spectral changes upon the addition of hydrazine, but probe 1 exhibits a more pronounced interaction (∼5-fold fluorescence enhancement) than probe 2, attributed to the higher level of aggregation in probe 2, rendering the binding site less accessible to the incoming analyte. Additionally, we have explored electrochemical techniques, including cyclic voltammetry (CV) and electrochemical impedance spectroscopy (EIS), for hydrazine detection. Our molecular design strategy relies on ratiometric-responsive specific cyclization triggered by hydrazine, leading to the disruption of the π-conjugated system and the subsequent suppression of intramolecular charge transfer (ICT) processes, along with dis-assembly of the aggregated probe molecules. These probes enable the nakеd-eye detection of hydrazine, with a low detection limit of 7.33 ppb and 7.58 ppb for probe 1 and 2, respectively. Furthermore, we have investigated cost-effective probe-coatеd paper strips for the detection of hydrazine in water.

5.
Soft Matter ; 20(14): 3044-3052, 2024 Apr 03.
Artículo en Inglés | MEDLINE | ID: mdl-38525678

RESUMEN

The compartmentalization effect of microheterogeneous systems, like surfactant aggregates, showcases altered optoelectronic properties of a perylene diimide-based chromogenic dye (PDI-Ala) compared to bulk water. The relatively hydrophobic microenvironment, poor hydration, and exceptionally large local concentration of dye molecules in the confined environment affect their interaction with target analytes. This realization intrigued us to investigate if micellization can modify the sensing properties (selectivity, sensitivity, response kinetics, output signal, etc.) of the encapsulated dye molecules in the aqueous medium. Response comparisons of PDI-Ala to the ionic analyte (Fe3+) and biomolecule (heparin) in aqueous and surfactant-bound states highlighted significant variations. Fe3+ interaction exhibited a "turn-off" fluorescence response in a water medium, while surfactant-bound conditions triggered "turn-on" fluorescence, enhancing selectivity at the micelle-water interface. Conversely, the native probe showed no interaction with heparin in water but displayed a turn-on fluorescence response in cetyltrimethylammonium bromide (CTAB) micelles, indicating the transformation of a silent molecule into a turn-on fluorescence sensor. This study underscores the influence of micellar environments on dye molecules, altering the sensing responses and selectivity toward analytes, crucial for applications in understanding cellular pathways and toxicity mechanisms.

6.
Langmuir ; 40(12): 6163-6171, 2024 Mar 26.
Artículo en Inglés | MEDLINE | ID: mdl-38478712

RESUMEN

Here, we investigated the optical properties of biocompatible supramolecular assemblies formed through electrostatic interactions between anionic fluorescent dyes and biogenic polymers. The dynamic equilibrium between the monomeric form (fluorescent) and aggregates (nonfluorescent) of dye molecules is responsible for the stimuli-responsive behavior of these polymer composites, which can respond to changes in pH, temperature, and ionic strength. Furthermore, we employed supramolecular assemblies for the purpose of turn-on fluorescence sensing of adenosine triphosphate (ATP) at physiological pH. Notably, no interference was observed even in the presence of well-known competing analytes such as pyrophosphate. In addition to its outstanding selectivity, the present system can detect ATP at concentrations as low as 4.8 nM. The superior detection capabilities are achieved through multiple interactions with biogenic polymers, involving the adenine ring, ribose unit (through hydrogen bonding), and phosphate groups (via charge pairing) of ATP. Given the remarkable sensitivity to ATP, we have applied the present system for the detection of a dephosphorylating enzyme, alkaline phosphatase.


Asunto(s)
Adenosina Trifosfato , Polímeros , Polímeros/química , Colorantes Fluorescentes/química , Fosfatasa Alcalina , Pruebas de Enzimas
7.
Dalton Trans ; 53(14): 6343-6351, 2024 Apr 02.
Artículo en Inglés | MEDLINE | ID: mdl-38488109

RESUMEN

Anthraimidazoledione-based optical sensors have been designed by varying the position of the nitro functional group. All three positional isomers showed highly colored, photostable optical signals owing to intramolecular charge transfer interactions. Despite having the same anion-binding site (imidazole unit), the selectivity and sensitivity of the compounds depend on the positioning of the nitro group. The selectivity was fairly good for the meta isomer, followed by the ortho and para isomers, respectively. In contrast, the sensitivity towards anions followed a completely opposite trend, with the para isomer being the most sensitive one towards anions. Interestingly, the color changing response along the turn-on fluorescence signal was observed only with CN- ions in a semi-aqueous environment. Though the introduction of water as a co-solvent could improve the selectivity, the sensitivity was found to be slightly less than that observed in pure organic medium. Mechanistic studies indicated hydrogen bonding interactions between the imidazole -NH proton and cyanide, which further facilitated the extent of intramolecular charge transfer.

8.
Chem Asian J ; 19(10): e202400058, 2024 May 17.
Artículo en Inglés | MEDLINE | ID: mdl-38436497

RESUMEN

In this work, we conducted a comparative analysis of the metal ion sensing capabilities of two pyridine-end oligo p-phenylenevinylene compounds featuring different alkyl substituents (-C4H9 and -C16H33) within a micelle medium. Our findings revealed a correlation between the positioning of the probe molecules within the micelle and the length of the alkyl chains, impacting their self-assembly tendencies and optical characteristics. The compound with shorter alkyl chains demonstrated a superior affinity towards Hg2+ ions, whereas exposure to the compound with longer alkyl substituent resulted in a color-changing response with both Cu2+and Hg2+ ions. Intriguingly, the sensitivity towards Hg2+ ions heightened with increasing alkyl chain length. This trend persisted in non-polar solvents like THF. The capacity to modulate sensing efficacy solely by adjusting the length of the alkyl chains represents a relatively uncommon occurrence in the existing literature. This discovery suggests promising prospects for engineering sensory devices equipped with adaptable sensitivity.

9.
Heliyon ; 10(4): e26498, 2024 Feb 29.
Artículo en Inglés | MEDLINE | ID: mdl-38434030

RESUMEN

Lasts are foot-shaped forms made of plastic, wood, aluminum, or 3D-printed plastic. The last of a shoe determines not only its shape and style but also how well it fits and protects the foot. A weight-updated boosting-based ensemble learning (WUBEL) algorithm is presented in this paper to extract critical features (points) from plantar pressure imaging to optimize the shoe's last surface to satisfy a comfortable shoe's last surface optimization design. An enhanced last design is constructed from the foot measurement data of the bottom surface of the base last, the critical control lines (points) of the shoe's last body, and the running-in degree of the pressure-sensitive area lattice data. Using a Likert scale (LS) and relevant evaluation indicators, we conducted an experimental evaluation and comparative study of our enhanced last design. With a point-cloud dataset, the proposed method performs highly effectively in constructing shoes, which will help diabetes patients find comfortable and customized shoes.

10.
J Fluoresc ; 2024 Feb 06.
Artículo en Inglés | MEDLINE | ID: mdl-38319519

RESUMEN

The oxidized bisindolyl-based amphiphilic, chromogenic probe has been synthesized that can form nanoscopic aggregates in the aqueous medium. Along with solvent polarity and pH of the medium, it was observed that the addition of heavy metal pollutants, like Hg2+ can cause significant alteration in the charge transfer state. This resulted in the immediate change in the solution color from yellow to orange. Additionally, we could excite either the monomer species or the aggregates of the probe by choosing the proper excitation wavelength. Upon exciting at 390 nm, the compound exhibited a broad fluorescence spectrum with maxima at 450 nm, presumably due to twisted state charge transfer. On the contrary, the aggregated species (λex = 465 nm) displayed a comparatively weaker fluorescence band centered at 565 nm. Interestingly, the fluorescence intensity at the 450 nm band experience fluorescence quenching in the presence of Hg2+ ion, while the aggregate emission band remained unaffected. Finally, the present system was utilized for detection of mercury ions in natural water samples.

11.
Anal Methods ; 16(7): 1058-1068, 2024 Feb 15.
Artículo en Inglés | MEDLINE | ID: mdl-38270504

RESUMEN

An AIE-active pyrene-terpyridine derivative, (4'-(pyren-1-yl)-2,2':6',2''-terpyridine) (1) was found to form nanoaggregate in an aqueous medium. The probe involved hydrogen bonding with solvent molecules that modulated the charge transfer behavior and consequently resulted in different spectroscopic behavior due to the formation of fluorescent organic nanoparticles (FONs). In the presence of Cu2+ ions, FONs displayed a ratiometric red shift of the absorption band (360 to 420 nm) accompanied by a prominent naked-eye color change from colorless to light yellow. With a gradual increase in water content, 1 displayed a huge red shift of the emission band (430 to 475 nm) denoting its switching from monomer to FONs. In the presence of Cu2+, the 475 nm emission band of FONs gradually diminished, facilitating the micromolar scale detection of Cu2+ (LOD = 8.57 µM) in a 100% aqueous medium with a fluorogenic color change from cyan to dark. The SEM and DLS data indicated the cation-induced disaggregation of FONs, which was further confirmed by mass spectral analysis and electron paramagnetic resonance measurement. In addition, the high selectivity of FONs towards Cu2+ ions over other potential cations and the 2 : 1 (1-Cu2+) binding stoichiometry were also determined. Moreover, the spectroscopic behavior of the monomeric amphiphilic probe was well supported by extensive DFT study. Such detection of Cu2+ ions in pure aqueous medium denoting an aggregation-disaggregation event is very rare in the literature.

12.
Intensive Care Med ; 50(1): 103-113, 2024 Jan.
Artículo en Inglés | MEDLINE | ID: mdl-38170227

RESUMEN

PURPOSE: We assessed long-term outcomes in acutely admitted adult patients with delirium treated in intensive care unit (ICU) with haloperidol versus placebo. METHODS: We conducted pre-planned analyses of 1-year outcomes in the Agents Intervening against Delirium in the ICU (AID-ICU) trial, including mortality and health-related quality of life (HRQoL) assessed by Euroqol (EQ) 5-dimension 5-level questionnaire (EQ-5D-5L) index values and EQ visual analogue scale (EQ VAS) (deceased patients were assigned the numeric value zero). Outcomes were analysed using logistic and linear regressions with bootstrapping and G-computation, all with adjustment for the stratification variables (site and delirium motor subtype) and multiple imputations for missing HRQoL values. RESULTS: At 1-year follow-up, we obtained vital status for 96.2% and HRQoL data for 83.3% of the 1000 randomised patients. One-year mortality was 224/501 (44.7%) in the haloperidol group versus 251/486 (51.6%) in the placebo group, with an adjusted absolute risk difference of - 6.4%-points (95% confidence interval [CI] - 12.8%-points to - 0.2%-points; P = 0.045). These results were largely consistent across the secondary analyses. For HRQoL, the adjusted mean differences were 0.04 (95% CI - 0.03 to 0.11; P = 0.091) for EQ-5D-5L-5L index values, and 3.3 (95% CI - 9.3 to 17.5; P = 0.142) for EQ VAS. CONCLUSIONS: In acutely admitted adult ICU patients with delirium, haloperidol treatment reduced mortality at 1-year follow-up, but did not statistically significantly improve HRQoL.


Asunto(s)
Delirio , Haloperidol , Adulto , Humanos , Delirio/tratamiento farmacológico , Haloperidol/uso terapéutico , Hospitalización , Unidades de Cuidados Intensivos , Calidad de Vida
13.
Spectrochim Acta A Mol Biomol Spectrosc ; 308: 123620, 2024 Mar 05.
Artículo en Inglés | MEDLINE | ID: mdl-38039638

RESUMEN

An anthraimidazoledione based amphiphilic dye molecule was synthesized that shows formation of tuneable charge-transfer state in solution, susceptible to change in pH, polarity and hydrogen bonding ability of the medium. The compound also showed formation of nanoscopic self-assembled structure in water medium. The probe molecule can achieve multimodal detection (colorimetric, fluorimetric and electrochemical) of copper ions as low as 0.3 ppm in the aqueous medium. Addition of copper leads to dose-dependent ratiometric change in solution color from yellow to purple. The mechanistic investigation indicates that the coordination of copper ions was possible via simultaneous engagement of both imidazole nitrogen ends and neighbouring hydroxyl unit. Not only optical property, the changes in microenvironment also influence the selectivity as well as sensitivity of the probe molecule towards Cu2+ ions. Further, the optical probe is used for detection as well as quantification of copper ions in natural water samples without any sample pretreatment. Low-cost, reusable paper strips are developed for rapid, on-location detection of residual Cu2+ in real-life samples.

14.
ACS Omega ; 8(47): 44395-44423, 2023 Nov 28.
Artículo en Inglés | MEDLINE | ID: mdl-38046331

RESUMEN

Food safety is a burning global issue in this present era. The prevalence of harmful food additives and contaminants in everyday food is a significant cause for concern as they can adversely affect human health. More particularly, among the different food contaminants, the use of excessive pesticides in agricultural products is severely hazardous. So, the optical detection of residual pesticides is an effective strategy to counter the hazardous effect and ensure food safety. In this perspective, nanomaterials have played a leading role in defending the open threat against food safety instigated by the reckless use of pesticides. Now, nanomaterial-based optical detection of pesticides has reached full pace and needs an inclusive discussion. This Review covers the advancement of photoprocess-based optical detection of pesticides categorically using nanomaterials. Here, we have thoroughly dissected the photoprocesses (aggregation and aggregation-induced emission (AIE), charge transfer and intramolecular charge transfer (ICT), electron transfer and photoinduced electron transfer (PET), fluorescence resonance energy transfer (FRET), hydrogen bonding, and inner filter effect) and categorically demarcated their significant role in the optical detection of pesticides by luminescent nanomaterials over the last few years.

15.
ACS Appl Bio Mater ; 6(10): 4158-4167, 2023 10 16.
Artículo en Inglés | MEDLINE | ID: mdl-37737110

RESUMEN

Tetrazole-based easily synthesizable fluorogenic probes have been developed that can form self-assembled nanostructures in the aqueous medium. Though the compounds could achieve detection of cyanide ions in apolar solvents, such as, THF, significant interference was observed from other basic anions, such as F-, AcO-, H2PO4-, etc. On the other hand, a highly specific response was observed for CN- ions in the aqueous medium. However, the sensitivity was so poor that it could hardly be useful for real-life sample analysis. Interestingly, the co-assembly of such probe molecules with hydroxyethyl-anchored amphoteric surfactants could drastically improve the sensitivity toward CN- ions in water without dampening their excellent selectivity. Also, it was observed that the degree of fluorescence response for CN- ions depends on the nature of the polyaromatic scaffolds (naphthyl vs anthracenyl), the nature of the surfactant assembly (micelle vs vesicle), etc. The mechanistic investigation indicates the hydrogen bonding interaction between the tetrazole -NH group and cyanide ions in the aqueous medium, which can effectively change the electronics of the tetrazole unit, resulting in alteration in the extent of charge transfer interaction. Then, the biocompatible composite materials (dye-surfactant assemblies at different ratios) were tested for antituberculosis activity. Fortunately, in a few cases, the compositions were found to be as effective as the commercially available antituberculosis drug, ethambutol.


Asunto(s)
Cianuros , Tensoactivos , Cianuros/análisis , Cianuros/química , Tensoactivos/farmacología , Colorantes Fluorescentes/farmacología , Colorantes Fluorescentes/química , Aniones , Agua/química , Antituberculosos/farmacología , Antituberculosos/análisis
16.
Chemphyschem ; 24(24): e202300434, 2023 Dec 14.
Artículo en Inglés | MEDLINE | ID: mdl-37727899

RESUMEN

Ratiometric detection of analyte is highly deserving since the technique is free from background correction. This work reports the design and synthesis of a pyridine-end oligo p-phenylenevinylene (OPV) derivative, 1 and its application in ratiometric dual-mode (both colorimetric and fluorogenic) recognition of dual anions, bisulfate (LOD=12.5 ppb) followed by fluoride (LOD=18.2 ppb) by sequence-specific relay (SPR) technique. The colorless probe turns brown with addition of bisulfate and again becomes colorless with the sequential addition of fluoride ion. In addition to such naked-eye color change, interestingly the ratiometric spectroscopic signals are reversible and evidently, the probe is reusable for several cycles. Besides, in presence of bisulfate, the protonated probe molecules, owing to their larger amphiphilic characteristics, formed self-assembled nanostructures. In addition to colorimetric and fluorescent changes, 1 H NMR titration and systematic DFT study evidently establish the underneath proton transfer mechanisms. Such reusable OPV-based chemosensor particularly with the capability of naked-eye recognition of dual anions using the SPR technique is seminal and possibly the first report in the literature.

17.
Langmuir ; 39(33): 11610-11620, 2023 08 22.
Artículo en Inglés | MEDLINE | ID: mdl-37605815

RESUMEN

Nanocomposites such as graphene oxide (GO) have been incorporated into hydrogels to enhance conventional hydrogels' properties and develop new functions. Unique and strong molecular interactions between GO and low molecular weight gelators allow the fabrication of various functional hydrogels suitable for different applications. In the present study, we report a stable and soft nanocomposite hydrogel comprising a pyrene-based chiral amphipath having an amino acid (l-phenylalanine) core with pendant oligo-oxyethylene hydrophilic chains and GO. The mechanical and viscoelastic properties of the nanocomposite hydrogel were thoroughly studied using various spectroscopic, microscopic, and mechanical techniques. Even without GO, native hydrogels could form a self-supported thermoreversible and thixotropic hydrogel composed of the fibrillar network. Unlike native hydrogels, the morphological investigation of nanocomposite gels shows the presence of cross-linked nanosheet-like structures. The combined effect of π-π stacking and H-bonding interactions is the driving force for the formation of such composite hydrogels. Moreover, the nanocomposite hydrogels possess significantly superior mechanical stiffness than the native hydrogels. Interestingly, the thixotropic properties observed with the parent gel were retained even in the presence of carbon nanomaterials (GO). The nanocomposite hydrogel could be employed in the optical sensing of a biogenic polyamine, spermine, resulting in a visible gel-to-sol transition. The superior electrostatic interaction between the GOs and spermine molecules might have led to the release of entrapped fluorogenic dyes from the hydrogel network and a turn-on emission response. The sensory system was employed to analyze spermine content in human urine samples and decomposed food items. A gel-coated paper strip was also developed for onsite detection of the spermine. The nanocomposite hydrogel was further utilized to remove toxic organic dyes such as methylene blue (MB) and rhodamine B (RhB) from the aqueous media. The nanocomposite hydrogel thus showed excellent dye removal capabilities and was also found to be recyclable. Calculations of different mechanical parameters suggest that the dye removal efficiency of the nanocomposite hydrogel was better for MB than for RhB.


Asunto(s)
Nanocompuestos , Espermina , Humanos , Nanogeles , Aguas Residuales , Hidrogeles , Nanocompuestos/toxicidad , Colorantes/toxicidad
19.
Phys Chem Chem Phys ; 25(25): 17021-17033, 2023 Jun 28.
Artículo en Inglés | MEDLINE | ID: mdl-37337882

RESUMEN

Naphthalene diimide derivatives (NDIs) have exhibited significant potential for sensing applications owing to their excellent photo-stability, environmental stability, reasonable electronic conductivity, and ability to form nanostructures with diverse morphologies through self-assembly. However, no systematic analysis has been performed to rationalize molecular-level interactions between ammonia (NH3) and functionalized NDI probes, which is essential for systematic performance optimizations of NDI-based NH3 sensors. Therefore, this work proposes a phenylalanine-functionalized NDI derivative (NDI-PHE) as a model host for NH3 adsorption. Subsequent molecular interactions have been comprehensively studied following a complementary approach using ab initio calculation and experimental investigation. Specifically, NH3 adsorption at different atomic positions of NDI-PHE has been investigated using ab initio calculation, where the adsorption energy, charge transfer, and recovery time have been emphasized. The environmental stability of NDI-PHE and the underlying transduction mechanism during NH3 adsorption have been experimentally demonstrated to complement the theoretical analysis. The results exhibit that the presence of phenylalanine groups acts as an anchoring moiety and augments NH3 adsorption via hydrogen bonding and proton transfer interaction. Specifically, a highly stable room temperature adsorption of NH3 near a carboxylic phenylalanine group has been observed with a suitable recovery time at higher temperatures. NH3 adsorption results in electron transfer to the host molecule leading to the formation of stable radical anion species, which significantly modulated the frontal molecular orbitals of NDI-PHE, suggesting superior transduction for both electrochemical and optical detection.

20.
Cancer Cell Int ; 23(1): 121, 2023 Jun 21.
Artículo en Inglés | MEDLINE | ID: mdl-37344820

RESUMEN

BACKGROUND: Breast cancer is the world's most prevalent cancer among women. Microorganisms have been the richest source of antibiotics as well as anticancer drugs. Moricin peptides have shown antibacterial properties; however, the anticancer potential and mechanistic insights into moricin peptide-induced cancer cell death have not yet been explored. METHODS: An investigation through in silico analysis, analytical methods (Reverse Phase-High Performance Liquid Chromatography (RP-HPLC), mass spectroscopy (MS), circular dichroism (CD), and in vitro studies, has been carried out to delineate the mechanism(s) of moricin-induced cancer cell death. An in-silico analysis was performed to predict the anticancer potential of moricin in cancer cells using Anti CP and ACP servers based on a support vector machine (SVM). Molecular docking was performed to predict the binding interaction between moricin and peptide-related cancer signaling pathway(s) through the HawkDOCK web server. Further, in vitro anticancer activity of moricin was performed against MDA-MB-231 cells. RESULTS: In silico observation revealed that moricin is a potential anticancer peptide, and protein-protein docking showed a strong binding interaction between moricin and signaling proteins. CD showed a predominant helical structure of moricin, and the MS result determined the observed molecular weight of moricin is 4544 Da. An in vitro study showed that moricin exposure to MDA-MB-231 cells caused dose dependent inhibition of cell viability with a high generation of reactive oxygen species (ROS). Molecular study revealed that moricin exposure caused downregulation in the expression of Notch-1, NF-ƙB and Bcl2 proteins while upregulating p53, Bax, caspase 3, and caspase 9, which results in caspase-dependent cell death in MDA-MB-231 cells. CONCLUSIONS: In conclusion, this study reveals the anticancer potential and underlying mechanism of moricin peptide-induced cell death in triple negative cancer cells, which could be used in the development of an anticancer drug.

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