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May 27, 2026Current Computer - Aided Drug Design

Molecular Docking, Molecular Dynamics Simulation, DFT, and ADMETPrediction of 3-Carbonyl-3-Hydroxyl-Isoindolin-1-ones, Revealing PotentialInhibitors of MAO-B

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Authors

KMKunal MadaanRSRam Singh

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Overview

Randomized trial investigates isoindolin-1-one inhibitors of MAO-B, suggesting new treatment avenues for neurodegeneration.

Key Points

  • This study aims to explore the inhibitory potential of isoindolin-1-one compounds against MAO-B for developing PD treatments.
  • Screened 279 isoindolin-1-one compounds using molecular docking with GLIDE.
  • Conducted 500 ns molecular dynamics simulations to evaluate compound stability.
  • Performed ADMET analysis and density functional theory calculations with Schrödinger suite.
  • Ligands 90 and 173 showed the highest docking scores of -12.088 and -12.085 kcal/mol respectively.
  • MDS confirmed stability with RMSD values below 2 Å and stable hydrogen bonding interactions.
  • Binding free energy values were significantly lower for ligands 90 (-85.465 kcal/mol) and 173 (-78.840 kcal/mol).

Cite This Study

Madaan et al. (2026) studied this question.

synapsesocial.com/papers/6a1689a80c924ddd1bd585cfhttps://doi.org/10.2174/0115734099417682251124070748
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