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Insight into the inhibitory activity of mangiferin and Silybin against HER2 and EGFR using theoretical and
Jesús Eduardo Alvarado-Lozano1, Jorge Arturo Hernández-Valencia1, Rodolfo Daniel Ávila-Avilés2,3
1Laboratorio de Diseño y Desarrollo de Nuevos Fármacos e Innovación Biotecnológica, Sección de Estudios de Posgrado e Investigación, Escuela Superior de Medicina, Instituto Politécnico Nacional, Plan de San Luis y Salvador Diaz Mirón s/n, Casco de Santo Tomás, Miguel Hidalgo, Mexico City, 11340, México.
Abstract:
Despite the advances made in diagnosing and treating breast cancer, it continues to pose a significant threat to women's health. High-risk mutations can lead to high resistance to current treatments and poor prognosis. Therefore, new treatment strategies are needed. Mangiferin and silybin, two natural substances obtained from plants, have demonstrated encouraging results as anticancer drugs. This study investigated the activity of these compounds against two therapeutic targets, human epidermal growth factor receptor 2 (HER2) and epidermal growth factor receptor (EGFR). We assessed the binding affinity and stability of these compounds with the active sites of wild-type and mutated HER2 and EGFR by using computational screening techniques, namely molecular docking, density functional theory, and molecular dynamics (MD) simulations with the MMGBSA method. We used molecular docking, triplicate MD simulations summing 300 ns each, and density functional theory analysis to estimate the binding mechanism of mangiferin and silybin inside the wild-type and mutated EGFR and HER2 active regions. Moreover, an in vitro experiment showed that mangiferin and silybin inhibited the growth of two HER2-positive breast cancer cell lines, BT-474 and SK-BR-3, at micromolar concentrations. These findings suggest the potential for developing novel anticancer therapies that specifically target EGFR and HER2.
Insights
Mangiferin and silybin show promise as natural anticancer drugs. These compounds effectively inhibited HER2-positive breast cancer cell growth, suggesting potential for new targeted therapies.
Area of Science:
- Oncology
- Pharmacology
- Computational Biology
Background:
- Breast cancer remains a major health concern, with high-risk mutations often leading to treatment resistance and poor outcomes.
- Novel therapeutic strategies targeting key proteins like human epidermal growth factor receptor 2 (HER2) and epidermal growth factor receptor (EGFR) are urgently needed.
- Mangiferin and silybin are natural compounds with demonstrated anticancer properties.
Purpose of the Study:
- To investigate the potential of mangiferin and silybin as anticancer agents.
- To assess the binding affinity and stability of mangiferin and silybin with wild-type and mutated HER2 and EGFR.
- To evaluate the in vitro efficacy of these compounds against HER2-positive breast cancer cell lines.
Main Methods:
- Computational screening techniques including molecular docking, density functional theory, and molecular dynamics (MD) simulations.
- Analysis of binding mechanisms of mangiferin and silybin within the active sites of wild-type and mutated EGFR and HER2.
- In vitro experiments using BT-474 and SK-BR-3 HER2-positive breast cancer cell lines.
Main Results:
- Mangiferin and silybin exhibited binding affinity and stability with the active sites of wild-type and mutated HER2 and EGFR.
- Computational analyses provided insights into the binding mechanisms of these natural compounds.
- In vitro studies confirmed that mangiferin and silybin inhibited the growth of HER2-positive breast cancer cells at micromolar concentrations.
Conclusions:
- Mangiferin and silybin demonstrate significant potential as novel therapeutic agents for breast cancer.
- These natural compounds effectively target HER2 and EGFR pathways, offering a basis for developing new anticancer drugs.
- Further research into mangiferin and silybin could lead to innovative treatments for patients with HER2-positive breast cancer.
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