RETRACTED: Effect of different solvent role, intermolecular forces, allergies and inflammations receptors (H1R &amp; GPCRs) interactions of (2R)-2-{2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy] ethyl}-1-ethylpyrrolidine

Vijayakumari, G.; Iyandurai, N.; Thamarai, A.; Khaled, Jamal M.; Abbas, Ghulam; Muthu, S.

doi:10.1016/j.molliq.2023.122552

Journal of Molecular Liquids

2023

DOI: 10.1016/j.molliq.2023.122552

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RETRACTED: Effect of different solvent role, intermolecular forces, allergies and inflammations receptors (H1R & GPCRs) interactions of (2R)-2-{2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy] ethyl}-1-ethylpyrrolidine

G. Vijayakumari,

N. Iyandurai,

A. Thamarai

et al.

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Cited by 6 publications

References 37 publications

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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

Kubaib,

Afroze,

Imran

et al. 2024

Int J of Quantum Chemistry

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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.

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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

Kubaib,

Afroze,

Imran

et al. 2024

Int J of Quantum Chemistry

View full text Add to dashboard Cite

show abstract

Quantum chemical and MD investigations on molecular structure, vibrational (FT-IR and FT-Raman), electronic, thermal, topological, molecular docking analysis of 1-carboxy-4-ethoxybenzene

Devipriya,

Deepa,

Udayaseelan

et al. 2024

Chemical Physics Impact

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In vitro cytotoxicity activity (MTT assay), experimental spectral investigations, quantum computational, solvents performance, and biological evaluation on N-tert-Butoxycarbonylimidazole

Benny,

Prasana,

Thirunavukkarasu

et al. 2024

Journal of the Indian Chemical Society

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RETRACTED: Effect of different solvent role, intermolecular forces, allergies and inflammations receptors (H1R & GPCRs) interactions of (2R)-2-{2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy] ethyl}-1-ethylpyrrolidine

Cited by 6 publications

References 37 publications

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

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

Quantum chemical and MD investigations on molecular structure, vibrational (FT-IR and FT-Raman), electronic, thermal, topological, molecular docking analysis of 1-carboxy-4-ethoxybenzene

In vitro cytotoxicity activity (MTT assay), experimental spectral investigations, quantum computational, solvents performance, and biological evaluation on N-tert-Butoxycarbonylimidazole

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