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Molecular docking and dynamic simulation to identify potential phytocompound inhibitors for EGFR and HER2 as
H Prabhavathi1, K R Dasegowda2, K H Renukananda3
1Department of Studies & Research in Biotechnology, Tumkur University, Tumakuru, Karnataka, India.
Abstract:
Breast cancer is the most prevalent cancer in women worldwide. To treat human breast cancer by inhibiting EGFR and HER2 targets is an important therapeutic option. Phytochemicals are found to have beneficial health effects in treating various diseases. An effort has been made to virtually screen phytochemical inhibitor by molecular docking and dynamic simulation in the current studies. The docking scores analysis resulted in a common hit Panaxadiol ligand with a low dock score for EGFR and HER2 targets. The inhibitory action of the phytocompounds was also validated by comparing it with the reference compounds Erlotinib for EGFR and Neratinib for HER2. Molecular dynamic simulation of EGFR and HER2 lead complexes ensure the ligand's appropriate refinement in the dynamic system. The target and ligand complex interaction motif established a high affinity of lead candidates in a dynamic system similar to molecular docking results. This study reveals that Panaxadiol hit molecule can be developed as a novel multi-target EGFR and HER2 target inhibitor with greater potential and low toxicity.Communicated by Ramaswamy H. Sarma.
Insights
This study screened phytochemicals for breast cancer treatment, identifying Panaxadiol as a potential inhibitor for EGFR and HER2 targets. Further simulations confirmed its high affinity and potential for developing novel, low-toxicity breast cancer therapies.
Area of Science:
- Oncology
- Pharmacology
- Computational Chemistry
Background:
- Breast cancer is a leading global cancer in women.
- Inhibiting Epidermal Growth Factor Receptor (EGFR) and Human Epidermal growth factor Receptor 2 (HER2) is a key therapeutic strategy.
- Phytochemicals show promise in disease treatment.
Purpose of the Study:
- To virtually screen phytochemicals as potential inhibitors of EGFR and HER2.
- To evaluate the binding affinity and dynamic behavior of identified phytochemicals with EGFR and HER2.
- To identify novel multi-target inhibitors for breast cancer therapy.
Main Methods:
- Virtual screening using molecular docking.
- Molecular dynamic simulations to assess ligand-target interactions.
- Comparison with known inhibitors Erlotinib (EGFR) and Neratinib (HER2).
Main Results:
- Panaxadiol emerged as a common hit with favorable docking scores for both EGFR and HER2.
- Molecular dynamics simulations confirmed the stable interaction and high affinity of Panaxadiol with EGFR and HER2.
- Panaxadiol demonstrated comparable inhibitory potential to reference drugs.
Conclusions:
- Panaxadiol is a promising multi-target inhibitor for EGFR and HER2.
- This phytochemical has potential for developing novel breast cancer therapeutics with reduced toxicity.
- Further development of Panaxadiol could lead to advanced breast cancer treatments.
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