An in silico comparative docking analysis of breast cancer drugs and natural compounds targeting DLAT and ATOX1 proteins

Abstract

Introduction: Breast cancer is common among women, influenced by genetic and environmental factors. Proteins DLAT and ATOX1 contribute to disease. DLAT is part of the pyruvate dehydrogenase complex, involved in metabolism, while ATOX1 regulates copper. Chemotherapy drugs like Epirubicin, Xeloda, and Gemcitabine prevent cancer growth. Natural compounds such as Formononetin and Curcumin also show anticancer potential. Formononetin induces apoptosis and inhibits invasion, while Curcumin has antioxidant and anti-inflammatory effects against cancer.

Materials and methods: In this study, we used molecular docking to explore how these drugs and natural compounds interact with the DLAT and ATOX1 proteins. We obtained the protein structures from the PDB database and the drug structures from PubChem, and docking was performed using Pyrx software version 0.8 to evaluate binding affinities.

Results: The results showed that all the drugs and plant compounds had a good ability to bind to both proteins, but the binding to DLAT was stronger. Among the drugs, Xeloda performed the best with a binding affinity of -7.5 kcal/mol, and among the plant compounds, Formononetin showed the highest effectiveness with a binding affinity of -8.3 kcal/mol.

Conclusion: Natural compounds such as formononetin and curcumin may offer insights into potential interactions with proteins involved in breast cancer, but further studies are needed to confirm their effectiveness.