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Regulating pri/pre-microRNA up/down expressed in cancer proliferation, angiogenesis and metastasis using selected

Anurag Mathur1, Akanksha Singh1, Yusuf Hussain1

  • 1Bioprospection and Product Development Division, CSIR-Central Institute of Medicinal and Aromatic Plants, Lucknow 226015, Uttar Pradesh, India; Academy of Scientific and Innovative Research (AcSIR), Ghaziabad 201002, Uttar Pradesh, India.

International Journal of Biological Macromolecules
|November 11, 2023
PubMed

Insights

Triterpenoids show potential as anticancer agents by modulating microRNAs (miRNAs). Pristimerin demonstrated significant binding to pri-miR-378a, suggesting its use in cancer prevention and treatment.

Area of Science:

  • Biochemistry
  • Molecular Biology
  • Computational Chemistry

Background:

  • MicroRNAs (miRNAs) regulate gene expression and are implicated in cancer progression.
  • Phytochemicals, particularly triterpenoids, are recognized for their anticancer properties.
  • Understanding triterpenoid-miRNA interactions is crucial for developing novel cancer therapies.

Purpose of the Study:

  • To investigate the potential of triterpenoids as modulators of specific cancer-related miRNAs using in silico methods.
  • To identify triterpenoids with favorable drug-likeness, toxicity, and pharmacokinetic profiles.
  • To explore the molecular interactions between selected triterpenoids and target miRNAs.

Main Methods:

  • In silico drug-likeness, toxicity, and pharmacokinetic predictions were performed for various triterpenoids.
  • Molecular docking and simulation techniques were employed to assess binding affinities and stability.
  • Specific miRNAs targeted included pri-miRNA-19b-2, pre-miR21, miR-20b, pri-miRNA-208a, pri-miRNA-378a, pri-miRNA-320b-2, and pri-miRNA-300.

Main Results:

  • Several triterpenoids exhibited drug-likeness properties.
  • Asiatic acid, lupeol, and pristimerin passed all in silico toxicity assessments.
  • Pristimerin showed a strong binding energy (-10.9 kcal/mol) with pri-miR-378a, confirmed by molecular dynamics simulations.

Conclusions:

  • Pristimerin is a promising candidate for cancer prevention and treatment due to its potential to modulate carcinogenic miRNAs.
  • In silico approaches are valuable for identifying phytochemicals with therapeutic potential against cancer.
  • Further experimental validation is warranted to confirm the therapeutic efficacy of pristimerin as a miRNA modulator.
Keywords:
CancerMolecular dockingMolecular simulationPristimerinTriterpenoidsmiRNAs

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