An in-silico approach for the identification of potential anticancer phytochemicals from Simarouba glauca against the human epidermal growth factor receptor 2 protein

In-silico docking of 38 phytocompounds of Simarouba glauca (S. glauca) against the HER2 protein was carried out for evaluating its binding affinities. From the docking analysis, the ligands which has novel inhibitor properties had been found out, they were, scopoletin with the highest binding energy -63.8542 showing three H-bonds with an active site, followed by canthin-6-one-dimethoxy with a binding affinity of -33.2519 and three H-bond interactions and fraxidin with a binding affinity of -18.1425 and two H-bond interactions. The property of these phytocompounds was analysed based on Lipinski's filter and ADMET analysis. These phytocompounds show better ADME and satisfied Lipinski's parameters. The result obtained from this research work strengthens the importance of natural compounds as a potential inhibitor for HER2 overexpression. The complex obtained was subjected to a dynamic simulation of 30 ns using the free software NAMD. For further validation, the research work can be subjected to in-vivo studies.