Exploring Herbal Compounds as Targeted Therapies for Breast Cancer: Insights from Network Pharmacology, Molecular Docking, MD Simulation, ADME-Toxicity and DFT Profiles.

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 as the common plant sources having multiple bioactive compounds. MD simulation analysis revealed conformational stability of the top docking hits. The analyses underscore the robust binding potential of dipiperitylmagnolol and its possible therapeutic relevance in targeting breast cancer pathways. ADME-toxicity and DFT analysis provided insights into the pharmacokinetic and electronic behavior of the top docking hit. Combinatorial study of herbal therapies with conventional treatments will increase the therapeutic efficacy for breast cancer treatment.

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.