Intrinsic Narrowband Blue Phosphorescent Materials and Their Applications in 3D Printed Self‐monitoring Microfluidic Chips

Advanced Materials, Год журнала: 2024, Номер unknown

Опубликована: Окт. 18, 2024

Organic room-temperature phosphorescent (RTP) materials, especially with narrowband emission properties, exhibit great potential for applications in display and sensing, but have been seldom reported. Herein, a rare example of the intrinsic blue RTP material is fabricated A series indolo[3,2,1-kl]phenothiazine derivatives, named Cphpz, 1O-Cphpz, 2O-Cphpz, are designed synthesized. Due to their relatively rigid structures, these three compounds showed deep emissions ranging from 396 434 nm full width at half maximum (FWHM) 31, 26, 31 nm, respectively. To delight, compound 2O-Cphpz displayed 448 FWHM 36 long-lived lifetime 1.08 s hydroxyethyl acrylate acrylic acid matrix. Photophysical studies, single crystal analyses, TD-DFT calculations performed elucidate further relationships between molecular structures properties. Meanwhile, because highly sensitive humidity, visualizing droplet path optical microfluidic chip efficiently through digital light processing 3D printing.This work provides reliable strategy realize expand self-monitoring printed structures.

Язык: Английский

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Mechanical milling assisted synthesis of FePc-gCN nanocomposite photocatalyst: Dye degradation, mechanism and DFT insights

Journal of Molecular Structure, Год журнала: 2024, Номер 1318, С. 139206 - 139206

Опубликована: Июль 3, 2024

Язык: Английский

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Charge Transfer Dynamics and Biological Properties of an Organic Donor-Acceptor Complex; Spectrophotometric and Computational studies

Journal of Molecular Structure, Год журнала: 2025, Номер unknown, С. 141570 - 141570

Опубликована: Янв. 1, 2025

Язык: Английский

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Synthesis, antibacterial activity, in silico ADMET prediction, docking, and molecular dynamics studies of substituted phenyl and furan ring containing thiazole Schiff base derivatives

PLoS ONE, Год журнала: 2025, Номер 20(3), С. e0318999 - e0318999

Опубликована: Март 10, 2025

This study synthesized eighteen phenyl and furan rings containing thiazole Schiff base derivatives 2(a–r) in five series, spectral analyses confirmed their structures. The vitro antibacterial activities of the analogs against two gram-positive gram-negative bacteria were evaluated by disk diffusion technique. Compounds ( 2d ) 2n produced prominently high zone inhibition with 48.3 ± 0.6 mm 45.3 B. subtilis , respectively, compared to standard ceftriaxone (20.0 1.0 mm). However, potency compounds ring was more notable than that ring-containing derivatives. Molecular docking dynamic performed based on wet lab outcomes ), where both remained binding site receptors during whole simulation time RMSD RMSF values below 2 nm. In silico ADMET prediction studies validated oral bioavailability. A detailed quantitative structure-activity relationship is required predict structural modification bioactivity MD understand therapeutic potential pharmacokinetics.

Язык: Английский

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Investigation of Charge Transfer Complexes between Luteolin and DNA Nucleotides using Experimental and Computational Methods

Journal of Molecular Structure, Год журнала: 2025, Номер unknown, С. 142311 - 142311

Опубликована: Апрель 1, 2025

Язык: Английский

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Theoretical Assignments of Vanadyl(II) Sulfate Complexes of Vitamin C, Vitamin B2, and Vitamin B3 as Potential Inhibitors Against Cytokine as Targets of Immune‐Mediated Inflammatory Diseases

ChemistrySelect, Год журнала: 2025, Номер 10(16)

Опубликована: Апрель 1, 2025

Abstract Recent advancements in understanding immune‐mediated inflammatory diseases (IMIDs) have highlighted the potential of targeted treatments. Cytokines and their receptors are prime candidates for drug development due to critical roles immunity, making them promising therapies various immune‐related conditions. However, cytokines face challenges clinical use, including short blood half‐lives significant side effects low specificity poor biodistribution. The TNF (tumor necrosis factor) receptor, involved apoptosis inflammation, is a notable target among superfamily. TNF‐α receptor BAFF particularly context IMIDs. Additionally, vitamins been found restore ability certain cells produce specific cytokines, underscoring role managing these diseases. This study aims evaluate binding affinity or chemical bonding strength (Vit. C, Vit. B2, B3) synthesized vanadyl(II) complexes with (PDB ID: 1TNF) 4ZCH) using AutoDock Vina. Density Functional Theory (DFT) Time‐Dependent (TD‐DFT) calculations were performed B3LYP functional 6–311G++ LanL2DZ basis sets. examined optimized geometries, molecular electrostatic (MEP) maps, key properties, HOMO‐LUMO energy gaps.

Язык: Английский

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Optical Chemosensor as a Sensitive and Selective Tool for the Detection of Thiocyanate Ions Via Cu2+ Induced Sensor and Its Practical Application

Journal of Fluorescence, Год журнала: 2024, Номер unknown

Опубликована: Сен. 26, 2024

Язык: Английский

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Spectroscopic, quantum computational, molecular dynamic simulations, and molecular docking investigation of the biologically important compound-2,6-diaminopyridine

Spectroscopy Letters, Год журнала: 2024, Номер unknown, С. 1 - 19

Опубликована: Ноя. 11, 2024

To establish the role in future drug development, 2,6-diamino pyridine (2,6-DAP) was investigated experimentally using computational tools. NMR (1H,13C), FTIR, and UV–Vis spectra were analyzed for titled compound. The molecular structure optimized via DFT with "B3LYP method 6-311++G(d,p)" parameters of assessed observed bond characteristics. vibrational frequencies studied, PED carried out, calculated frequency obtained compared FTIR. (1H,13C) spectra. UV–vis are gaseous phase different mediums solvents (methanol, DMSO) by employing PCM solvent model TD-DFT method, estimated value measured data. NBO analysis done to study donor-acceptor interaction. extent electron charge transfer inside examined HOMO–LUMO energy values. excitation led creation E.D.D H.D.D maps methanol DMSO. AIM ELF employed compute iso-surface projections, ellipticity, binding energies. MEP Fukui functions evaluate molecule's reactive zones. Hirshfeld research analyze interactions among molecules crystal, 3D tops 2D fingerprint layouts developed. docking procedure used, followed a 100 ns MD simulation computation free found delineate affinity molecule toward human carbonic anhydrase II (HCA II). Molecular studies several receptor proteins also conducted determine most effective protein-ligand interactions. Biological assessments like drug-likeness act upon compound verify drug-like nature.

Язык: Английский

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Green synthesis, spectroscopic and theoretical studies on molecular charge-transfer complex of linagliptin with 2, 3-dichloro-5,6-dicyano-1,4-benzoquinone, chloranilic acid and ninhydrin

Journal of Molecular Liquids, Год журнала: 2024, Номер 401, С. 124696 - 124696

Опубликована: Апрель 8, 2024

Язык: Английский

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Biological and computational exploration of a hydrogen-bonded charge transfer complex between 8-Hydroxyquinoline and Benzene-1,4-diol in different polar solvents: Synthesis and spectrophotometric analysis

Journal of Molecular Structure, Год журнала: 2024, Номер 1319, С. 139440 - 139440

Опубликована: Июль 23, 2024

Язык: Английский

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