Molecules (Jun 2022)

An <i>In Silico</i> Investigation to Explore Anti-Cancer Potential of <i>Foeniculum vulgare</i> Mill. Phytoconstituents for the Management of Human Breast Cancer

  • Baljinder Kaur,
  • Rajan Rolta,
  • Deeksha Salaria,
  • Balvir Kumar,
  • Olatomide A. Fadare,
  • Renato Araujo da Costa,
  • Ajaz Ahmad,
  • Mahmood Basil A. Al-Rawi,
  • Mohammad Raish,
  • Irfan A. Rather

DOI
https://doi.org/10.3390/molecules27134077
Journal volume & issue
Vol. 27, no. 13
p. 4077

Abstract

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Breast cancer is one of the most prevalent cancers in the world. Traditionally, medicinal plants have been used to cure various types of diseases and disorders. Based on a literature survey, the current study was undertaken to explore the anticancer potential of Foeniculum vulgare Mill. phytoconstituents against breast cancer target protein (PDB ID: 6CHZ) by the molecular docking technique. Molecular docking was done using Autodock/vina software. Toxicity was predicted by the Protox II server and drug likeness was predicted by Molinspiration. 100 ns MD simulation of the best protein-ligand complexes were done using the Amber 18 tool. The present molecular docking investigation has revealed that among the 40 selected phytoconstituents of F. vulgare, α-pinene and D-limonene showed best binding energy (−6 and −5.9 kcal/mol respectively) with the breast cancer target. α-Pinene and D-limonene followed all the parameters of toxicity, and 100 ns MD simulations of α-pinene and D-limonene complexes with 6CHZ were found to be stable. α-Pinene and D-limonene can be used as new therapeutic agents to cure breast cancer.

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