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Related Experiment Videos

Rajesh Kumar Meher1,2, Showkat Ahmad Mir3, Siva Shanker Anisetti4

  • 1Advance Centre for Treatment, Research and Education in Cancer, Tata Memorial Centre, Mumbai, India.

Journal of Biomolecular Structure & Dynamics
|June 5, 2023
PubMed
Summary
This summary is machine-generated.

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Prima-1MET effectively binds to p53 and EGFR tyrosine kinase, showing stability and inducing apoptosis in cancer cells. This study reveals its potential as an anti-lung cancer therapeutic by modulating ROS and mitochondrial potential.

Area of Science:

  • Biochemistry
  • Molecular Biology
  • Computational Chemistry

Background:

  • The tumor suppressor protein p53 and epidermal growth factor receptor (EGFR) tyrosine kinase are critical targets in cancer therapy.
  • Prima-1MET is a compound with potential anti-cancer properties that warrants investigation into its molecular interactions and mechanisms.

Purpose of the Study:

  • To explore the binding interactions of Prima-1MET with p53 and EGFR tyrosine kinase.
  • To evaluate the cytotoxic effects and cellular mechanisms of Prima-1MET in cancer cell lines.
  • To elucidate the therapeutic potential of Prima-1MET against lung cancer.

Main Methods:

  • In silico molecular docking and molecular dynamics simulations to assess binding affinity and stability.
  • Free binding energy calculations using the molecular mechanics Poisson Boltzmann surface area (MM/PBSA) method.
Keywords:
EGFRMTPPrima-1METROSapoptosiscytotoxicitylungs cancerp53

Related Experiment Videos

  • In vitro cytotoxicity assays (IC50 determination), apoptosis assays, immunofluorescence, and reactive oxygen species (ROS) and mitochondrial membrane potential measurements.

    • Main Results:

    • Prima-1MET exhibited robust binding to both p53 and EGFR tyrosine kinase with significant binding affinities (-38.601 kJ/mol for p53, -38.976 kJ/mol for EGFR) and stability.
    • Free binding energies (ΔGbind) were calculated as -35.910 ± 0.335 kJ/mol for p53 and -58.585 ± 0.327 kJ/mol for EGFR.
    • Prima-1MET demonstrated cytotoxicity across various cancer cell lines (IC50: 4.5–30 μM), induced apoptosis, upregulated p53, and modulated EGFR tyrosine kinase expression.
    • The compound reduced intracellular ROS and disrupted mitochondrial transmembrane potential in lung cancer cells.

    Conclusions:

    • Prima-1MET displays strong binding affinity and stability with key cancer targets p53 and EGFR tyrosine kinase.
    • The compound exhibits potent anti-cancer activity through apoptosis induction, p53 upregulation, and modulation of EGFR signaling.
    • Prima-1MET's ability to decrease ROS and disrupt mitochondrial potential suggests a promising therapeutic strategy for lung cancer treatment.