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
Affiliations
Baljinder Kaur
Systems Biology Laboratory, Department of Biotechnology, Punjabi University Patiala, Patiala 147002, Punjab, India
Rajan Rolta
Faculty of Applied Sciences and Biotechnology, Shoolini University, Solan 173212, Himachal Pradesh, India
Deeksha Salaria
Faculty of Applied Sciences and Biotechnology, Shoolini University, Solan 173212, Himachal Pradesh, India
Balvir Kumar
University Institute of Biotechnology, Chandigarh University, Mohali 140413, Punjab, India
Olatomide A. Fadare
Organic Chemistry Research Lab, Department of Chemistry, Obafemi Awolowo University, Ile-Ife 220282, Nigeria
Renato Araujo da Costa
Federal Institute of Education, Science, and Technology of Para, Belém 66000-000, Para, Brazil
Ajaz Ahmad
Department of Clinical Pharmacy, College of Pharmacy and King Saud University, P.O. Box 2457, Riyadh 11451, Saudi Arabia
Mahmood Basil A. Al-Rawi
Department of Optometry, College of Applied Medical Sciences, King Saud University, Riyadh 11451, Saudi Arabia
Mohammad Raish
Department of Pharmaceutics, College of Pharmacy and King Saud University, P.O. Box 2457, Riyadh 11451, Saudi Arabia
Irfan A. Rather
Department of Applied Microbiology and Biotechnology, Yeungnam University, Gyeongsan 38541, Korea
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.
