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

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

SUBMITTER: Zhang H 

PROVIDER: S-EPMC11892757 | biostudies-literature | 2024 Jan-Dec

REPOSITORIES: biostudies-literature