DFT and molecular docking analyses of the effects of solvent polarity and temperature on the structural, electronic, and thermodynamic properties of p-coumaric acid: Insights for anti-cancer applications

DFT and molecular docking analyses of the effects of solvent polarity and temperature on the structural, electronic, and thermodynamic properties of p-coumaric acid: Insights for anti-cancer applications

This study investigated the effects of solvent polarity and temperature on the structural, electronic, and thermodynamic properties of p-coumaric acid (p-CA) and its interaction with caffeine, a promising natural phenolic compound for cancer treatment because of its ability to inhibit tumor growth a...

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Bibliographic Details
Main Authors: Umer Sherefedin, Abebe Belay, Kusse Gudishe, Alemu Kebede, Alemayehu Getahun Kumela, Tadesse Lemma Wakjira, Dereje Gelanu, Tesfaye Feyise, Jebel Haji Mahamud, Abdulkerim Abdela, Kebede Shankute Gizew
Format: Article
Language:English
Published: Elsevier 2025-01-01
Series:Results in Physics
Subjects:
p-coumaric acid
Thermodynamic properties
Frontier molecular orbital
Chemical reactivity
Absorption spectra
Online Access:http://www.sciencedirect.com/science/article/pii/S221137972400768X
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