Computational investigation of m-acetamide and 3MPAEA: Characterization, toxicity, and molecular docking and dynamic analyses DOI
Nevin Çankaya, Hanifi Kebiroglu, Serap Yalçın Azarkan

et al.

Drug and Chemical Toxicology, Journal Year: 2025, Volume and Issue: unknown, P. 1 - 16

Published: April 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

Language: Английский

Deciphering Photochemical Reactivity of Maleimides by Ultrafast Spectroscopy: How Minor Pathways Have Major Implications in Photochemical Reactions DOI
Dipti Garg, Alexander N. Tarnovsky, Jayaraman Sivaguru

et al.

The Journal of Physical Chemistry A, Journal Year: 2025, Volume and Issue: unknown

Published: April 16, 2025

Excited-state relaxation dynamics of hydroxy substituted N-phenyl maleimide are investigated following 355 nm excitation by ultrafast femtosecond transient absorption spectroscopy with dispersed, broadband probing. The is compared to that lacking the group using same technique after 350 excitation. We found hydroxy-substituted and hydroxyl substituent feature very short excited-state lifetimes due radiationless vibronic deactivation which major pathway in both chromophores. In addition, maleimide, was previously shown not undergo photocycloaddition reaction alkenes upon direct irradiation consitions displays a minor spectral kinetic signatures consistent an proton transfer reaction. Removal -OH opens intersystem crossing channel, explains under this class maleimides substituents.

Language: Английский

Citations

0
Computational investigation of m-acetamide and 3MPAEA: Characterization, toxicity, and molecular docking and dynamic analyses DOI
Nevin Çankaya, Hanifi Kebiroglu, Serap Yalçın Azarkan

et al.

Drug and Chemical Toxicology, Journal Year: 2025, Volume and Issue: unknown, P. 1 - 16

Published: April 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

Language: Английский

Citations

0