Integrated experimental and computational study of a fluorescent Schiff base: Synthesis, characterization, electronic structure properties, and biological potentials of (1E,1’E)-1,1’-(1,4-phenylene) bis(N-(2-chlorophenyl) methanimine) with a focus on molecular docking and dynamics simulation

Chemical Physics Impact, Journal Year: 2023, Volume and Issue: 8, P. 100435 - 100435

Published: Dec. 23, 2023

This work provides a thorough characterization of Schiff base molecule that is produced when terephthaldehyde and 2-chloroaniline are combined. A variety spectroscopic methods, including FTIR, UV-VIS, 1HNMR, 13CNMR, used to reveal the compound's spectral characteristics. It was remarkable for showing strong fluorescence emission at 340 nm, suggesting possible uses in based technology. To its unique qualities added amazing thermal resilience, which can withstand temperature as high 399°C without experiencing any noticeable degradation. Calculations using Density Functional Theory (DFT) provided information about electronic structure by revealing an energy gap 1.74 eV. The superior effectiveness against Candida albicans demonstrated molecular docking antimicrobial tests, indicating potential drug. An insight given into stability biological settings dynamics simulations, shown consistent behaviour protein-ligand complex complicated environments. has have favourable safety profile on in-silico toxicity tests. suggests compound candidate further modification pharmacological applications. makes significant contribution area innovative combination characterization, structural insights, properties considerations.

Language: Английский

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Regulating intermolecular hydrogen bonding to construct solvation-induced emission shift quinoline derivatives for real-time monitoring of water content in organic solvents

Talanta, Journal Year: 2024, Volume and Issue: 280, P. 126720 - 126720

Published: Aug. 19, 2024

Language: Английский

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Comprehensive analysis of (E)-3-(4-chlorophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one (4CP4MPO): Synthesis, Spectroscopic, salvation electronic properties, electron-hole transition, topological, Hirshfeld surface and molecular docking analysis

Chemical Physics Impact, Journal Year: 2023, Volume and Issue: 8, P. 100452 - 100452

Published: Dec. 30, 2023

The investigation into a prospective pharmaceutical chalcone derivative employs comprehensive methodology, integrating theoretical and empirical analyses. Rigorous scrutiny of the compound's distinct attributes is conducted through FT-IR, NMR UV-Vis spectroscopy. Utilizing Density Functional Theory (DFT), specifically B3LYP/6–311++G(d,p), yields crucial insights potential energy surface, molecular structure optimization, vibrational properties, electronic configuration stability. study establishes correlations between simulated actual spectra, Frontier Orbital (FMOs) explores chemical properties electron-hole excitation across various solvents. lowest gaps are observed in UV-visible HOMO-LUMO analyses for solvent effects 3.7 to 3.8 eV. Intra-molecular analysis Natural Bond Orbitals (NBO) complemented by calculation electrostatic (MEP) local descriptors like Fukui functions (f+, f−, f0), alongside topological Molecular docking performed different antifungal protein receptors (6EYY, 3DD4, 7YQP 3WIX). binding energies -8.89, -7.95 -7.85 Kcal/mol were 6EYY, 3DD4 7YQP. This facet research suggests promising applications compound.

Language: Английский

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Quantum chemical calculations on cyclobutane coupling of 7–hydroxy–4–methyl coumarin

Optical and Quantum Electronics, Journal Year: 2024, Volume and Issue: 56(9)

Published: Aug. 27, 2024

Language: Английский

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Optical Materials enhancing the chemical reactivity characteristics of N-Benzyloxycarbonyl-L-phenylalanine: Spectroscopic, Electronic properties, Natural bond orbital, Stability, Electron-Hole, Topology and Molecular docking analyses

Optical Materials, Journal Year: 2024, Volume and Issue: unknown, P. 116504 - 116504

Published: Nov. 1, 2024

Language: Английский

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