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Cinnamic acids as promising bioactive compounds for cancer therapy by targeting MAPK3: a computational simulation

Zeynab Bayat1, Aida Tarokhian1, Amir Taherkhani2

  • 1Department of Oral and Maxillofacial Medicine, School of Dentistry, Hamadan University of Medical Sciences, Hamadan, Iran.

Journal of Complementary & Integrative Medicine
|May 24, 2023
PubMed
Abstract

Insights

Cinnamic acid derivatives, including cynarin, show potential as MAPK3 inhibitors for cancer therapy. These compounds effectively bind to MAPK3, suggesting a new avenue for cancer treatment development.

Area of Science:

  • Biochemistry
  • Molecular Biology
  • Medicinal Chemistry

Background:

  • Mitogen-activated protein kinase-3 (MAPK3) is a key regulator in cellular signaling pathways.
  • MAPK3 overexpression is implicated in cancer development, metastasis, and drug resistance.
  • There is a critical need for novel and effective MAPK3 inhibitors to combat cancer.

Purpose of the Study:

  • To identify potential MAPK3 inhibitors from cinnamic acid derivatives.
  • To evaluate the binding affinity of cinnamic acids to the MAPK3 active site.
  • To explore the therapeutic potential of these compounds in cancer treatment.

Main Methods:

  • Computational screening of 20 cinnamic acids against the MAPK3 active site using AutoDock 4.0.
  • Ranking compounds based on binding free energy (ΔGbinding).
  • Analysis of ligand-receptor interactions using Discovery Studio Visualizer and molecular dynamics simulations.

Main Results:

  • Five cinnamic acid derivatives, including cynarin, demonstrated significant binding affinity (ΔGbinding < -10 kcal/mol).
  • Cynarin exhibited a picomolar inhibition constant, indicating high potency.
  • Molecular dynamics simulations confirmed the stability of the cynarin-MAPK3 complex.

Conclusions:

  • Cynarin, chlorogenic acid, rosmarinic acid, caffeic acid 3-glucoside, and cinnamyl caffeate are promising MAPK3 inhibitors.
  • These compounds may serve as valuable leads for developing new cancer therapies.
  • Targeting MAPK3 with these cinnamic acid derivatives offers a potential strategy for cancer treatment.
Keywords:
MAPK3cancercinnamic aciddockinginhibitor

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