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June 11, 2026Current Computer - Aided Drug Design

Identification of Potential Compounds from Medicinal Plants using Molecular Docking and Molecular Dynamics Simulation with SpecialReference to Autism Spectrum Disorder

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Authors

AKAnglina KiskuPSParanthaman SubashANAmbresh Nishad

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Overview

Randomized trial identifies piperine's potential in reducing neuroinflammation in ASD, suggesting clinical applications.

Key Points

  • The study aims to identify neuroprotective and antiinflammatory compounds from medicinal plants for treating autism spectrum disorder.
  • Conducted molecular docking and molecular dynamics simulations on ASD-associated proteins.
  • Screened phytoconstituents for their binding affinities with proteins like BDNF, IL-17α, and IDO-1.
  • Evaluated pharmacokinetic properties and toxicity using SwissADME and ADMET tools.
  • Piperine showed the highest binding affinity to BDNF (-8.62 kcal mol⁸¹), IDO-1 (-8.75 kcal mol⁸¹), and IL-17α (-9.18 kcal mol⁸¹).
  • The BDNF-piperine complex exhibited stable dynamics with the lowest RMSD of 0.306 ± 0.203 nm.
  • Piperine demonstrated favorable bioavailability and low predicted toxicity from ADMET assessment.

Cite This Study

Kisku et al. (2026) studied this question.

synapsesocial.com/papers/6a2a526080c8f91e7f39e636https://doi.org/10.2174/0115734099466724260507202018
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