ArticleIranian journal of pharmaceutical research : IJPR
Exploring Herbal Compounds as Targeted Therapies for Breast Cancer: Insights from Network Pharmacology, Molecular Docking, MD Simulation, ADME-Toxicity and DFT Profiles.
Article in Iranian journal of pharmaceutical research : IJPR. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
Background: Herbal compounds sourced from various plants are becoming targeted therapies for breast cancer. Objectives: This study aims to explore the potential of focusing on herbal compounds as targeted therapies for breast cancer using computational techniques. Methods: A total of 129 herbal compounds linked with breast cancer were identified from the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform (TCMSP) database. Molecular docking and MD simulation were carried out against three protein targets linked with breast cancer. Network pharmacology was used to identify the common plant sources for the bioactive compounds, and interaction networks were constructed. The ADME-toxicity profiles and density functional theory (DFT) analysis were calculated for the top docking hits. Results: Dipiperitylmagnolol and sophoranone were identified as the top docking hits and lead compounds. Network pharmacology analysis revealed Conclusions: The study provides insights into the implications of herbal compounds as targeted therapy for breast cancer. Therefore, the study recommends further experimental validation and development of herbal-based compounds for the treatment of breast cancer.
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