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Insights into the binding mechanism of 2,5‐substituted 4‐pyrone derivatives as therapeutic agents for fused dimeric interactions: A computational study using QTAIM, dynamics and docking simulations of protein–ligand complexes.

Authors :
Kubaib, Attar
Afroze, N. Nadeem
Imran, Predhanekar Mohamed
Natarajan, Prabu
Balu, Devipriya
Ansari, Anjum
Source :
International Journal of Quantum Chemistry. 2/5/2024, Vol. 124 Issue 3, p1-23. 23p.
Publication Year :
2024

Abstract

The study is focused on examining 2,5‐Substituted 4‐Pyrone based compounds through quantum chemical and topological analysis techniques, evaluating the properties of these compounds, including their geometrical structure, intermolecular interactions and assess their possible applications. Additionally, the molecular stability, charge delocalization and UV‐Visible data was investigated and compared with the calculated energy and oscillator strength using the TD‐DFT approach. The researchers observed that charge transfer occurred within the molecule, indicated by the HOMO and LUMO energies. It was also found that the compound exhibited planarity and higher chemical reactivity. The calculated Mulliken charges and molecular electrostatic potential were used to interpret the Fukui index data that help predict reactive sites and understand the reactivity patterns of specific atoms in a compound. The study is aimed to understand the role of NCI in the molecule under investigation using electron localization functions and localized orbit locator methods. Molecular docking and ADMET studies were conducting involving a detailed MD simulation of a protein‐ligand complex using the OPLS3e force field and the SPC water model. These findings could prove to be beneficial in developing new therapeutic agents with various pharmacological effects and potential toxicities. [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
00207608
Volume :
124
Issue :
3
Database :
Academic Search Index
Journal :
International Journal of Quantum Chemistry
Publication Type :
Academic Journal
Accession number :
175256594
Full Text :
https://doi.org/10.1002/qua.27330