Computational and experimental study of terpolymers: spectroscopic, thermal, thermochemical, molecular property, and in silico toxicity analysis

Drug and Chemical Toxicology, Год журнала: 2025, Номер unknown, С. 1 - 17

Опубликована: Фев. 28, 2025

In this study, a comprehensive analysis of the CMA2OEM-co-DVB-co-AMPS (2-(bis(cyanomethyl)amino)-2-oxoethyl methacrylate-co-divinylbenzene-co-2-acrylamido-2-methyl-1-propanesulfonic acid) and CMA2OEM-co-DVB-co-VIM methacrylate-co-divinylbenzene-co-vinylimidazole) terpolymers was conducted. The structural chemical properties were examined using Fourier transform infrared (FT-IR) spectroscopy, frontier molecular orbital analysis, electrostatic potential (MEP) maps, 1H, 13C NMR thermochemistry surface maps (TCSM), toxicity assessments, physical properties, electron localization function (ELF), total (ESP) analyses. silico analyses, quantitative structure–activity relationship (QSAR) model used for Toxicity Estimation Software Tool (TEST) ProTox 3.0, web-based virtual laboratory, oral prediction. estimates TEST showed that both exhibited low profiles. Oral prediction emphasizes may pose greater risk compared to CMA2OEM-co-DVB-co-AMPS. addition, experimental thermal characterization these also performed. These analyses have provided significant insights into applications functional terpolymers.

Язык: Английский

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Synthesis and photophysical properties of D-π-A-π-D 2-hydroxy-4,6-bis-(arylvinyl)-pyrimidines based push-pull fluorophores: DFT studies and antibacterial activity

Journal of Molecular Structure, Год журнала: 2025, Номер unknown, С. 142334 - 142334

Опубликована: Апрель 1, 2025

Язык: Английский

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Computational investigation of m-acetamide and 3MPAEA: Characterization, toxicity, and molecular docking and dynamic analyses

Drug and Chemical Toxicology, Год журнала: 2025, Номер unknown, С. 1 - 16

Опубликована: Апрель 28, 2025

In this study, 2-(3-methoxyphenylamino)-2-oxoethyl acrylate (3MPAEA) molecule was synthesized in two steps. the first step, 2-chloro-N-(3-methoxyphenyl)acetamide (m-acetamide) obtained. Density functional theory (DFT) calculations were performed to obtain information about electronic and structural properties of molecules. The Raman Spectrum UV-Visible analysis calculated using Gaussian package program. Additionally, Natural Bond Orbital (NBO) Analysis, Electron Localization Function (ELF), Electrostatic Potential Map (ESP), Average Local Ionization Energy (ALIE), toxicological molecules examined. Simultaneously, molecular docking dynamic analyses conducted investigate interaction m-acetamide 3MPAEA with proteins involved nuclear receptor signaling pathways, stress response initiating events, metabolism, as identified protox analysis. findings aligned results. results obtained provide new insights into these

Язык: Английский

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Synergistic Investigation of Binary Hydrogen Bond Liquid Crystal Complex: Experimental and Theoretical (DFT) Perspectives of Smectic Molecular Ordering via Molecular Dynamics

Brazilian Journal of Physics, Год журнала: 2024, Номер 55(1)

Опубликована: Ноя. 4, 2024

Язык: Английский

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