An in silico approach for evaluation of drug conjugated gold nanoparticles against receptors associated with breast cancer

Abstract

Breast cancer is a leading cause of cancer related deaths in women around the globe and even in Pakistan. Treatment of breast cancer is dependent on combinatorial therapies such as chemotherapy, endocrine, and/or targeted therapy along with surgery and radiations. Systemic damage and multi drug resistance are the limitations of current therapies. To overcome these limitations, nanoparticles are conjugated with desired drugs for targeted drug delivery. The aim for this in silico study is to investigate the binding affinity of the nanoparticles derived from Aloe vera, nanoparticles derived from Gymnema sylvestre leaf extract and nanoparticles derived from honey conjugated with commercially available drugs such as Palbociclib, Fluversent and Letrozole against breast cancer receptor variants. The comparison was done with unconjugated drugs. The drug conjugated with gold nanoparticle (AuNP) derived from of the above natural revealed stronger hydrogen bonding with higher binding energy score using PatchDock in comparison to unconjugated drug after docking against breast cancer receptor variants. In future, we can synthesize these nanoparticles and test them on breast cancer cell lines for in vitro analysis and then on animal models for in vivo analysis. Combination of different drugs can be conjugated on AuNP to block multiple signaling pathways associated with breast cancer.