An in-Silico approach to evaluate the binding efficacy and stability profile of MWCNT entangled rutin for breast cancer treatment

Abstract

Objective(s): Cancer is one of the most devastating diseases and ranks second in a total number of deaths caused globally. In recent years there is a steady increase in breast cancer (BC) incidence due to several etiological factors. Due to indiscriminate drug delivery and the lack of target specificity, current cancer therapies can cause life-threatening side effects. The present research emphasises targeting the rutin-loaded onto carbon nanotubes (CNTs) for breast cancer treatment. Further, rutin-loaded multi-walled carbon nanotube (MWCNT) and conjugated with folic acid is the focus of our research against breast cancer. Materials and Methods: Intermolecular interaction studies between rutin (PubChem CID 5280805) and the target protein folate receptor (PDB ID 4LRH) via Autodock Vina programme and PyRx tool and molecular dynamics simulation studies were performed. Results: The docking score was found to be -8.7 Kcal mol-1. In comparison, that of the standard chemotherapeutic drug 5-Fluorouracil was -5.9 Kcal mol-1. Molecular dynamic studies were performed via Desmond for 100ns. The root-mean-square deviation (RMSD) value of the ligand remained stable, root-mean-square fluctuation (RMSF) values have been observed to be stable throughout the simulation time. Conclusion: Based on these promising results, rutin-loaded CNTs can be further evaluated for their efficacy against breast cancer preclinically.

Keywords

• breast cancer
• folate receptor
• molecular docking
• molecular dynamics
• rutin