Aloin as a Potential Anti‐Breast Cancer Agent: Insights From Molecular Docking and Density Functional Theory (DFT) Analysis

Abstract Breast Cancer is one of the main causes of death in the world among women. The basic purpose of this research is to determine the structural stability of aloin with six breast cancer‐causing receptor proteins to ensure its anticancer capability using docking analysis and computational studies. Density function theory (DFT) has optimized the molecular geometry with the 6–311++G (d,p) basis set and B3LYP method. FMO analysis has identified the energy gap of 4.61 eV between LUMO and HOMO that influenced the interactions during the docking of target receptor proteins. The electrophilic and nucleophilic regions were observed with the molecular electrostatic potential (MEP) color grading of aloin ranges from −7.246 to 7.246 e −2 (a.u.). To determine the charge transfer across the aloin, a Mulliken charge analysis was performed. Protein validation analysis conducted through PROCHECK suggests that protein AKT1 and EGFR are stronger among all receptor proteins. The docking analysis determined the binding scores of aloin with EGFR, GSK3β, AKT1, BRCA2, P38α, and PDK1. The receptor EGFR showed the best binding affinity of −9.1 kcal/mol with the ligand. On the other hand, BRCA2 and P38α showed the best hydrogen bonding interactions with aloin. Furthermore, the ADMET analysis conducted using the pkCSM online database indicated that aloin is likely to demonstrate the highest intestinal absorption and a favorable total clearance rate. From the computational and docking results, it is suggested that the aloin may act as a good inhibitor against breast cancer by targeting these receptor proteins in breast cancer cells.