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Multi-Target β-Protease Inhibitors from Andrographis paniculata: In Silico and In Vitro Studies.

Archana N Panche1,2, Sheela Chandra3, A D Diwan2

  • 1Department of Bio-Engineering, Birla Institute of Technology, Mesra, Ranchi 835215, India.

Plants (Basel, Switzerland)
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Summary

Natural compounds from Andrographis paniculata show potential as multi-target inhibitors against Alzheimer's disease (AD) by blocking key proteases involved in beta-amyloid plaque formation. This study identifies potent anti-amyloid agents for neurodegenerative disease treatment.

Keywords:
Andrographis paniculatamulti-target anti-amyloid agentsβ-amyloid

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Area of Science:

  • Pharmacology and Medicinal Chemistry
  • Neuroscience and Neurodegenerative Diseases
  • Natural Product Chemistry

Background:

  • Natural products are crucial for discovering new drug candidates, with Andrographis paniculata and Spilanthes paniculata possessing reported neuroprotective properties.
  • Alzheimer's disease (AD) is characterized by beta-amyloid plaque aggregation, a process influenced by proteases like acetylcholinesterase (AChE), butyrylcholinesterase (BChE), and beta secretase-1 (BACE-1).
  • Inhibiting these proteases is a therapeutic strategy to mitigate neurotoxicity and cognitive decline in AD.

Purpose of the Study:

  • To investigate phenolic compounds from A. paniculata and S. paniculata as potential multi-target inhibitors against AChE, BChE, and BACE-1.
  • To evaluate the binding characteristics and identify potent anti-amyloid agents for Alzheimer's disease treatment using computational and in vitro methods.

Main Methods:

  • Literature-based selection of phenolic compounds from A. paniculata and S. paniculata.
  • Molecular docking and molecular dynamics simulations to assess binding affinities with target proteases (AChE, BChE, BACE-1).
  • In vitro enzyme inhibition assays to determine the efficacy of selected compounds.

Main Results:

  • Computational studies identified three compounds from A. paniculata with significant binding affinities to cholinesterases and BACE-1, adhering to Lipinski's Rule of Five.
  • In vitro assays confirmed that 3,4-di-o-caffeoylquinic acid, apigenin, and 7-o-methylwogonin are potent inhibitors of AChE, BChE, and BACE-1.
  • These compounds demonstrated multi-target inhibitory activity against the key proteases implicated in beta-amyloid plaque formation.

Conclusions:

  • Phenolic compounds from Andrographis paniculata, specifically 3,4-di-o-caffeoylquinic acid, apigenin, and 7-o-methylwogonin, are effective multi-target inhibitors of AChE, BChE, and BACE-1.
  • These natural compounds show promise as novel anti-amyloid agents for combating neurodegenerative diseases like Alzheimer's.
  • This study provides the first report of natural compounds from A. paniculata acting as multi-target inhibitors and anti-amyloid agents.