Synthesis, optical properties, DNA, β-cyclodextrin interactions, and antioxidant evaluation of novel isoxazolidine derivative (ISoXD2): A multispectral and computational analysis.

are well explored among versatile and outstanding class of pharmacophores for the preparation and discovery of drugs. Herein, the electronic absorption and emission spectra of were investigated in three different solvents. The observed transition was attributed to π-π* with charge transfer character.

Synthesis, characterization, optical properties, biological activity and theoretical studies of a 4 nitrobenzylidene) amino) phenyl)imino)methyl)naphthalen-2-ol -based fluorescent Schiff base.

A new Schiff base, 1-(E)-(4-((E) 4nitrobenzylidene) amino) phenyl)imino) methyl)naphthalen-2-ol (4NMN), was prepared from the reaction of -phenylenediamine with 2-hydroxy-1-naphthaldehyde and 4-nitrobenzaldehyde and characterized with spectroscopic analysis. UV-VIS and NMR. Frontier molecular orbitals, molecular electrostatic potential, and chemical reactivity descriptors of the synthesized compound were studied using molecular modeling methods.

Synthesis, optical properties, DNA, β-cyclodextrin interaction, hydrogen isotope sensor and computational study of new enantiopure isoxazolidine derivative (ISoXD).

A novel isoxazolidine derivative ISoXD) dye was successfully synthesized and comprehensively characterized. In this study, we conducted a thorough examination of its various properties, including optical characteristics, interactions with DNA and β-cyclodextrin (β-CD), molecular docking, molecular dynamic simulation, and density functional theory (DFT) calculations. Our investigation encompassed a systematic analysis of the absorption and emission spectra of ISoXD in diverse solvents.

DFT Study of Regio- and Stereoselective 13DC Reaction between Diazopropane and Substituted Chalcone Derivatives: Molecular Docking of Novel Pyrazole Derivatives as Anti-Alzheimer's Agents.

In the present work, a combination of experimental and density functional theory (DFT) investigation of the (3+2) cycloaddition reactions of diazopropane with chalcone derivatives was reported. All calculations were performed using several DFT approaches (B3LYP, M06, M06-2X) and 6-311+G(d, p) basis set. Based on the NMR, MS analyses and IRC calculations, the pyrazole derivatives are the kinetic adducts over the oxadiazoles.

Enhanced Structural, Optical Properties and Antibacterial Activity of PEO/CMC Doped TiO NPs for Food Packaging Applications.

In this article, the synthesis, optical, and electrical properties of composites consisting of polyethylene oxide (PEO), carboxymethyl cellulose (CMC), and titanium dioxide nanoparticles are examined. Flexible nanocomposite samples comprising PEO, CMC, and TiO nanoparticles were produced swiftly via using the cast synthesis method. In addition, XRD and FT-IR analysis were performed in order to analyze the structures of the prepared samples.

Synthesis, Characterization, and Performance of Pyridomethene-BF2 Fluorescence Dye-Doped PVA Thin Film and PVP Nanofibers as Low γ-ray Dosimeters.

Currently, particular attention is paid to public health related to the field of γ-ray dosimetry, which is becoming increasingly important in medical diagnostic processes. Incorporating sensitive dyes as radiation dose sensors in different material hosts has shown promising radiation dosimetry application routes. In this perspective, the current study proposes a new fluorescent dye based on boron difluoride complex, the pyridomethene-BF2 named 2-(1-(difluoroboraneyl)-1,2-dihydroquinolin-2-yl)-2-(1-methylquinoxalin-2-ylidene) acetonitrile (DBDMA) as an indicator for low γ-ray doses.

Chemosensing Properties of Coumarin Derivatives: Promising Agents with Diverse Pharmacological Properties, Docking and DFT Investigation.

In this work, a three-component reaction of 3-acetyl-4-hydroxycoumarine, malononitrile, or cyanoacetate in the presence of ammonium acetate was used to form coumarin derivatives. The chemical structures of new compounds were identified by H, C NMR and an elemental analysis. These compounds were examined in vitro for their antimicrobial activity against a panel of bacterial strains.

Novel 3-phenyl-1- (alkylphenyl)-9-oxa-4-azaphenanthren-10-ones as inhibitors of some enzymes: synthesis, characterization, biological evaluation and molecular docking studies.

A series of novel 3-phenyl-1-(alkylphenyl)-9-oxa-4-azaphenanthren-10-ones and (E)-1-phenyl-3-(aryl)prop-2-en-1-ones were synthesized and characterized by IR, H NMR, C spectroscopy and elemental analysis. The synthesized Compounds were subjected to molecular docking simulation with three proteins, namely, tyrosyl-tRNA synthetase, heme oxygenase 1 and acetylcholinesterase to evaluate the antibacterial, antioxidant and acetylcholinesterase inhibition, respectively. Moreover, the docked poses of all compounds inside the proteins were subjected to further dynamic simulation through the calculation of the binding free energy using MM-GBSA analysis.

Photoinduced and Classical Sol-Gel Synthesis: Spectral and Photophysical Behavior of Silica Matrix Doped by Novel Fluorescent Dye Based on Boron Difluoride Complex.

The boron difluoride complex is known as an extraordinary class of fluorescent dyes, which has attracted research interest because of its excellent properties. This article reports the optical properties such as absorption, fluorescence, molar absorptivity, and photo-physical parameters like dipole moment, and oscillator strength of new fluorescent organic dye based on boron difluoride complex 2-(1-(difluoroboraneyl)-1,2-dihydroquinolin-2-yl)-2-(1-methylquinoxalin-2-ylidene) acetonitrile (DBDMA). The spectral characterization of the dye was measured in sol-gel glass, photosol-gel, and organic-inorganic matrices.

Silver-N-heterocyclic carbene complexes-catalyzed multicomponent reactions: Synthesis, spectroscopic characterization, density functional theory calculations, and antibacterial study.

Nowadays, silver-N-heterocyclic carbene (silver-NHCs) complexes are widely used in medicinal chemistry due to their low toxic nature toward humans. Due to the success of silver-NHCs in medicinal applications, interest in these compounds is rapidly increasing. Therefore, the interaction of N,N-disubstituted benzimidazolium salts with Ag O in dichloromethane to prepare novel Ag(I)-NHCs complexes was carried out at room temperature for 120 h in the absence of light.