Tuning emissive color of trivalent terbium ion through environmental factors: optoelectronic insights from theoretical, spectral and computational studies.

The combination of 4,4,4-trifluoro-1-phenyl-1,3-butanedione (TFPB) and pyrazine (pyz) with Tb ions forms two distinct types of complexes, represented by the formulas [Tb(TFPB)(L)], where L is either HO or pyz, and [(Tb(TFPB))pyz]. A detailed examination of the impact of the surrounding environment on the photophysical properties of these synthesized complexes was conducted. Photoluminescence (PL) analysis indicated that the magnetic dipole transition (D → F) is dominant in Tb(iii)-based systems.

Multicomponent Synthesis of 2,4,5-Trisubstituted Thiazoles Using a Sustainable Carbonaceous Catalyst and Assessment of Its Herbicidal and Antibacterial Potential.

Herein, a novel, biocatalyzed, and on-water microwave-assisted multicomponent methodology have been developed for the synthesis of trisubstituted thiazoles (-). The reaction was catalyzed using a sulfonated peanut shell residue-derived carbonaceous catalyst (). The developed catalyst was characterized using Fourier transform infrared (FTIR), a Brunauer-Emmett-Teller (BET) surface area analyzer, a field emission scanning electron microscope (FE-SEM), energy-dispersive X-ray (EDX), and a particle size analyzer (PSA).

aquatic toxicity prediction of chemicals toward and fathead minnow using Monte Carlo approaches.

The fast-increasing use of chemicals led to large numbers of chemical compounds entering the aquatic environment, raising concerns about their potential effects on ecosystems. Therefore, assessment of the ecotoxicological features of organic compounds on aquatic organisms is very important. and are two aquatic species that are commonly tested as standard test organisms for aquatic risk assessment and are typically chosen as the biological model for the ecotoxicology investigations of chemical pollutants.

Naphthoquinone fused diazepines targeting hyperamylasemia: potential therapeutic agents for diabetes and cancer.

Elevated levels of amylase in the blood, known as hyperamylasemia, have been correlated with diabetes and cancer. To investigate the impact of hyperamylasemia on cellular proliferation, it is imperative to design dual inhibitors targeting both α-amylase activity and cancer progression. Naphthoquinone fused diazepines have been synthesized using multicomponent reaction with high Eco-score of 87 and evaluated for bio efficacy using antioxidant and α-amylase inhibition assay.

Optimizing white light emission in Dy(iii) complexes: impact of energy transfer from mono and bidentate ligands on luminescence.

Complexes of dysprosium(iii) ions with 1,1,1,5,5,5-hexafluoro-2,4-pentanedione featuring various mono and bi-dentate neutral ligands have been prepared and thoroughly investigated. The synthesized complexes exhibit an octa-coordinated environment, achieved by stoichiometrically combining organic ligands and Dy(iii) ions. This octa-coordination environment of Dy(iii) ion was confirmed by FT-IR spectroscopy, thermogravimetry and elemental analysis.

Exploring the role of neutral ligands in modulating the photoluminescence of samarium complexes with 1,1,1,5,5,5-hexafluoro-2,4-pentanedione.

Four eight-coordinated luminescent samarium complexes of type [Sm(hfpd)L] and [Sm(hfpd)L'] [where hfpd = 1,1,1,5,5,5-Hexafluoro-2,4-pentanedione L = tri-octyl-phosphine oxide (TOPO) and L' = 1,10-phenanthroline (phen), neocuproine (neoc) and bathocuproine (bathoc) were synthesized via a stoichiometrically controlled approach. This allows for precise control over the stoichiometry of the complexes, leading to reproducible properties. This investigation focuses on understanding the impact of secondary ligands on the luminescent properties of these complexes.

Synthesis of thiazolidine-2,4-dione tethered 1,2,3-triazoles as α-amylase inhibitors: In vitro approach coupled with QSAR, molecular docking, molecular dynamics and ADMET studies.

A new series of thiazolidine-2,4-dione tethered 1,2,3-triazole derivatives were designed, synthesized and screened for their α-amylase inhibitory potential employing in vitro and in silico approaches. The target compounds were synthesized with the help of Cu (I) catalyzed [3 + 2] cycloaddition of terminal alkyne with numerous azides, followed by unambiguously characterizing the structure by employing various spectroscopic approaches. The synthesized derivatives were assessed for their in vitro α-amylase inhibition and it was found that thiazolidine-2,4-dione derivatives 6e, 6j, 6o, 6u and 6x exhibited comparable inhibition with the standard drug acarbose.

Pyrano[2,3-c]pyrazole fused spirooxindole-linked 1,2,3-triazoles as antioxidant agents: Exploring their utility in the development of antidiabetic drugs via inhibition of α-amylase and DPP4 activity.

Environment-benign, multicomponent synthetic methodologies are vital in modern pharmaceutical research and facilitates multi-targeted drug development via synergistic approach. Herein, we reported green and efficient synthesis of pyrano[2,3-c]pyrazole fused spirooxindole linked 1,2,3-triazoles using a tea waste supported copper catalyst (TWCu). The synthetic approach involves a one-pot, five-component reaction using N-propargylated isatin, hydrazine hydrate, ethyl acetoacetate, malononitrile/ethyl cyanoacetate and aryl azides as model substrates.

Computational and optoelectronic investigations of red-emissive europium (III) β-diketonate with n-donor ligands for display applications.

Europium complexes exhibiting red luminescence were prepared by employing β-diketone as main ligand and 1,10-phenanthroline as an additional ligand. Various methods, including H NMR, IR spectroscopy and analysis of optical band gap were employed to examine these complexes. The luminescent photophysical properties were investigated using PL spectroscopy and theoretical calculations were conducted to explore radiative transitions probabilities and Judd-Ofelt (J-O) parameters for transitions of type D → F.

Developments in conducting polymer-, metal oxide-, and carbon nanotube-based composite electrode materials for supercapacitors: a review.

Supercapacitors are the latest development in the field of energy storage devices (ESDs). A lot of research has been done in the last few decades to increase the performance of supercapacitors. The electrodes of supercapacitors are modified by composite materials based on conducting polymers, metal oxide nanoparticles, metal-organic frameworks, covalent organic frameworks, MXenes, chalcogenides, carbon nanotubes (CNTs), In comparison to rechargeable batteries, supercapacitors have advantages such as quick charging and high power density.

A simple and reliable QSPR model for prediction of chromatography retention indices of volatile organic compounds in peppers.

Worldwide, various types of pepper are used in food as an additive due to their unique pungency, aroma, taste, and color. This spice is valued for its pungency contributed by the alkaloid piperine and aroma attributed to volatile essential oils. The essential oils are composed of volatile organic compounds (VOCs) in different concentrations and ratios.

Utilization of marine and agro-waste materials as an economical and active food packaging: Antimicrobial, mechanical and biodegradation studies of O-Carboxymethyl chitosan/pectin/neem composite films.

The present work deals with the eco-friendly preparation of highly degradable food packaging films consisting of O-CMC (O-Carboxymethyl Chitosan) and pectin, incorporated with neem (Azadirachta indica) leaves powder and extract. This study aimed to investigate the tensile properties, antimicrobial activity, biodegradability, and thermal behavior of the composite films. The results of tensile strength and elongation at break, showed that the incorporation of neem leaves powder improved the tensile properties (7.

Correlation intensity index-index of ideality of correlation: A hyphenated target function for furtherance of MAO-B inhibitory activity assessment.

Monoamine oxidases are the enzymes involved in the management of brain homeostasis through oxidative deamination of monoamines such as neurotransmitters, tyramine etc. The excessive production of monoamine oxidase-B specifically results in numerous neurodegenerative disorders like Alzheimer's and Parkinson's diseases. Inhibitors of monoamine oxidase-B are applied in the management of these disorders.

CORAL: probing the structural requirements for α-amylase inhibition activity of 5-(3-arylallylidene)-2-(arylimino)thiazolidin-4-one derivatives based on QSAR with correlation intensity index, molecular docking, molecular dynamics, and ADMET studies.

The present study aims to examine the structural requirements governing α-amylase inhibitory activity of 5-(3-arylallylidene)-2-(arylimino)thiazolidin-4-one derivatives and their precursors by employing a multifaceted approach combining and studies. The assay findings revealed strong inhibitory effect of this class of compounds against α-amylase and compound exhibited maximum percentage inhibition of 88.54 ± 0.

-amylase inhibition and studies of novel naphtho[2,3-]imidazole-4,9-dione linked -acyl hydrazones.

To enrich the pool of -amylase inhibitors to manage Type 2 diabetes. Synthesis, conformational study, -amylase inhibitory action and various studies of novel -(arylbenzylidene)-2-(4,9-dioxo-4,9-dihydro-1-naphtho[2,3-]imidazol-1-yl)acetohydrazides carried out. Compound demonstrated the highest activity (IC = 0.

Thiazolidinedione-triazole conjugates: design, synthesis and probing of the α-amylase inhibitory potential.

The primary objective of this investigation was the synthesis, spectral interpretation and evaluation of the α-amylase inhibition of rationally designed thiazolidinedione-triazole conjugates (). The designed compounds were synthesized by stirring a mixture of thiazolidine-2,4-dione, propargyl bromide, cinnamaldehyde and azide derivatives in polyethylene glycol-400. The α-amylase inhibitory activity of the synthesized conjugates was examined by integrating and studies.

In-silico activity prediction and docking studies of some flavonol derivatives as anti-prostate cancer agents based on Monte Carlo optimization.

The QSAR models are employed to predict the anti-proliferative activity of 81 derivatives of flavonol against prostate cancer using the Monte Carlo algorithm based on the index of ideality of correlation (IIC) criterion. CORAL software is employed to design the QSAR models. The molecular structures of flavonols are demonstrated using the simplified molecular input line entry system (SMILES) notation.

Electro-organic synthesis of C-5 sulfenylated amino uracils: Optimization and exploring topoisomerase-I based anti-cancer profile.

Cancer is spreading worldwide and is one of the leading causes of death. The use of existing chemotherapeutic agents is frequently limited due to side effects. As a result, it is critical to investigate new agents for cancer treatment.

Development of thiazole-appended novel hydrazones as a new class of α-amylase inhibitors with anticancer assets: an and approach.

Hyperamylasemia is reported to be associated with numerous chronic diseases, including diabetes and cancer. Considering this fact, we developed a series of thiazole-clubbed hydrazones. The derivatives were explored for their α-amylase inhibitory activity, which was further corroborated with their anticancer assets using a panel of cancer cells, including colon cancer (HCT-116), lung cancer (A549), and breast cancer (MDA-MB-231).

Quantitative structure activity relationship studies of androgen receptor binding affinity of endocrine disruptor chemicals with index of ideality of correlation, their molecular docking, molecular dynamics and ADME studies.

Endocrine disrupter chemicals (EDCs) are both natural and man-made chemicals that mimic, block or interfere with human hormonal system. In the present manuscript, QSAR modeling was performed for the androgen disruptors that interfere with biosynthesis, metabolism or action of androgens that causes adverse effects on male reproductive system. A set of 96 EDCs that exhibited affinity towards androgen receptors (Log RBA) in rats were employed for carrying out QSAR studies using Hybrid descriptors (combination of HFG and SMILES) through Monte Carlo Optimization.

Optical, electrochemical and photophysical analyses of heteroleptic luminescent Ln(iii) complexes for lighting applications.

A series of lanthanide complexes have been synthesized with fluorinated 1,3-diketones and heteroaromatic ancillary moieties. Spectroscopic studies reveal the attachment of the respective lanthanide ion to the oxygen site of β-diketone and nitrogen site of auxiliary moieties. The conducting behavior of the complexes is proposed by their optical energy gaps which lie in the range of semiconductors.

Parsing structural fragments of thiazolidin-4-one based α-amylase inhibitors: A combined approach employing in vitro colorimetric screening and GA-MLR based QSAR modelling supported by molecular docking, molecular dynamics simulation and ADMET studies.

α-Amylase (EC.3.2.