Related Experiment Video

Updated: Jun 27, 2026

Lighting Up the Pathways to Caspase Activation Using Bimolecular Fluorescence Complementation
08:47

Lighting Up the Pathways to Caspase Activation Using Bimolecular Fluorescence Complementation

Published on: March 5, 2018

Molecular Docking of Phytochemicals Involved in Apoptotic Pathway and Their Interactions with CASP3, CASP9, and BAX

Madiha Younas1, Muhammad Zubair2, Muhammad Yousaf Shani3

  • 1College of Agricultural Engineering and Food Science, Shandong University of Technology, Zibo 255000, China.

Plants (Basel, Switzerland)
|June 26, 2026
PubMed

Insights

Green-synthesized nanoparticles and phytochemicals show promise for liver cancer therapy. They significantly increase apoptosis-related gene expression, offering a new therapeutic strategy.

Area of Science:

  • Biochemistry
  • Nanotechnology
  • Oncology

Background:

  • Liver cancer is a major global health concern, necessitating novel therapeutic approaches.
  • Exploring natural compounds and green synthesis methods offers potential for developing new cancer treatments.

Purpose of the Study:

  • To investigate the in silico apoptosis-modulating effects of green-synthesized plant extract components on liver cancer cells.
  • To evaluate the potential of green nanotechnology in developing novel liver cancer therapeutics.

Main Methods:

  • In silico analysis of Caspase-3 (CASP3), Caspase-9 (CASP9), and BCL-2-associated X protein (BAX) genes.
  • Bioinformatics tools and gene expression datasets were used to assess phytochemical effects on the apoptotic pathway.
  • Structure-based molecular docking was employed to determine binding affinities of phytochemicals to target proteins.

Main Results:

  • Green-synthesized silver nanoparticles (AgNPs) at 50 µg/mL increased mRNA expression of CASP3, CASP9, and BAX by approximately 4-fold compared to chemically synthesized AgNPs.
  • Rutin exhibited the highest binding affinities to Caspase-3, Caspase-9, and BAX, with ΔG values of -9.3, -9.1, and -9.0 kcal/mol, respectively.
  • Phytochemicals demonstrated pro-apoptotic activity, providing mechanistic insights into their cytotoxicity.

Conclusions:

  • The study highlights the potential of green nanotechnology and phytochemicals as therapeutic strategies for liver cancer.
  • Findings offer new insights into the molecular mechanisms underlying the cytotoxicity of phytochemicals in liver cancer cells.
  • Green-synthesized nanoparticles show promise for enhancing the efficacy of apoptosis induction in liver cancer treatment.
Keywords:
AgNPsCASP3bioactive compoundsdocking

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