Molecular docking and ADMET studies to predict the anti-breast cancer effect of aloin by targeting estrogen and progesterone receptors

The existing anti-cancer drugs are known for their adverse effects. Hence, it calls for an urgent need to explore the alternative therapies that are safer and efficient with no or minimal side effects. This approach points towards the utilization of traditional medicinal herbs to formulate naturally-derived drugs. So, aloin is a bioactive compound of Aloe Vera and known to exhibit an anticancerous effect on different cancer types. However, limited studies are indicating its possible interaction with estrogen receptors (ER) and progesterone receptors (PGR), that are the most targeted receptors in breast cancer therapeutics. Our study aims to predict the possible interactions of ER and PGR with aloin. We also analysed the drug likeliness properties of aloin for its anti-breast cancer activity. Hence, we performed molecular docking study of aloin against both these receptors using AutodockVina. Drug-like properties and bioactivity score for aloin was also predicted, using Molinspiration tool. The results suggest that aloin exhibit better interaction with ER than PGR with a binding affinity of −8.0 Kcal/mol. Molinspiration assay further suggested the aloin to carry drug-like property and behave as a good ligand for nuclear receptors. Our study indicates that aloin may behave as a potential anti-breast cancer agent by targeting the ER in breast cancer cells. © 2021