Probing the inhibition of MAO-B by chalcones: an integrated approach combining molecular docking, ADME analysis, MD simulation, and MM-PBSA calculations

Jose, Jisna; Varughese, Jibin K.; Parvez, Mohammad Khalid; Mathew, Thomas V.

doi:10.1007/s00894-024-05889-1

J Mol Model

2024

DOI: 10.1007/s00894-024-05889-1

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Probing the inhibition of MAO-B by chalcones: an integrated approach combining molecular docking, ADME analysis, MD simulation, and MM-PBSA calculations

Jisna Jose,

Jibin K. Varughese,

Mohammad Khalid Parvez

et al.

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Cited by 5 publications

References 62 publications

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A Comprehensive Review of The Molecular Dynamic Study Of Chalcones, Coumarins and Chromones as Selective MAO‐B Inhibitors [2015‐Till Date]

Rachel Thomas,

Chandran,

Thomas Parambi

et al. 2024

ChemistrySelect

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Molecular dynamics (MD) simulation is an in silico method used in the biomolecular level of research to study how the protein interacts with the target with time. It provides a detailed information of the protein dynamics and ligand structure with the crucial amino acid interactions. Monoamine oxidase B (MAO−B) is a crucial isoenzyme responsible for the catalyses of oxidative deamination of various biogenic amines in the brain and peripheral tissues. The selective inhibitors of MAO−B are considered as the management of symptoms of neurodegenerative disorders like Alzheimer's disease(AD) and Parkinson disease(PD). Recently the structural scaffolds containing chalcones, coumarins and chromones derived candidates shown potent, selective, competitive and reversible type of MAO−B inhibitors. The structural similarities between the above scaffolds can produce almost similar type of interactions in the inhibitor binding cavity of MAO−B. Numerous molecular simulation reports were supported by the above mentioned fact. The current review focus on the last ten year molecular dynamics report of chalcones, coumarins and chromones towards MAO−B inhibition. The review also focuses on the software details used in the MD dynamics simulation and the structural requirement from each class of compound for the recognition of MAO−B inhibitory activity.

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A Comprehensive Review of The Molecular Dynamic Study Of Chalcones, Coumarins and Chromones as Selective MAO‐B Inhibitors [2015‐Till Date]

Rachel Thomas,

Chandran,

Thomas Parambi

et al. 2024

ChemistrySelect

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Exploring Chroman‐4‐One Derivatives as MAO‐B Inhibitors: A Comprehensive Computational Study

Jose,

Varughese,

Ali

et al. 2024

ChemistrySelect

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The enzyme monoamine oxidase‐B (MAO‐B) significantly affects the neurotransmitter's metabolism, including norepinephrine, dopamine, and serotonin. Alzheimer's disease is the result of the dysregulation of MAO‐B activity, which is also attached to another neurological disorder, that is, Parkinson's disease. The MAO‐B antagonists are now seen as potential therapeutics for these conditions. A promising approach for improving the effectiveness of novel MAO inhibitors is using chromanone scaffolds. In this work, we used a multimodal computational approach to assess the inhibitory effects of chroman‐4‐one derivatives on MAO‐B. The study utilized molecular docking methodologies to investigate and evaluate the intricate binding interactions between MAO‐B and chroman‐4‐one derivatives. Moreover, the ADME study provided insightful information about the pharmacokinetic characteristics of chroman‐4‐one derivatives. The analysis of the temporal stability and dynamic behavior of ligand‐protein interactions has benefited from the application of MD simulations. To determine the binding free energies and gain a deeper comprehension of the binding affinity between chroman‐4‐one derivatives and MAO‐B, MM‐PBSA calculations were also performed. This study offers valuable information about logical design and the optimization of MAO‐B antagonists and highlights the potential of computational techniques in speeding up the drug discovery process.

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Evaluation of Taraxacum officinale phytoconstituents as potential JNK1 inhibitors: Perspectives from ADMET, molecular docking, molecular dynamics, and density functional theory

Sosibo,

Kruger,

Nxumalo

et al. 2024

Chemical Physics Impact

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Probing the inhibition of MAO-B by chalcones: an integrated approach combining molecular docking, ADME analysis, MD simulation, and MM-PBSA calculations

Cited by 5 publications

References 62 publications

A Comprehensive Review of The Molecular Dynamic Study Of Chalcones, Coumarins and Chromones as Selective MAO‐B Inhibitors [2015‐Till Date]

A Comprehensive Review of The Molecular Dynamic Study Of Chalcones, Coumarins and Chromones as Selective MAO‐B Inhibitors [2015‐Till Date]

Exploring Chroman‐4‐One Derivatives as MAO‐B Inhibitors: A Comprehensive Computational Study

Evaluation of Taraxacum officinale phytoconstituents as potential JNK1 inhibitors: Perspectives from ADMET, molecular docking, molecular dynamics, and density functional theory

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