Molecular Dynamic of Pinostrobin and Pinocembrin from Kaempferia pandurata Roxb. towards Estrogen Receptor Positive (ESR) and Estrogen Receptor Negative (VEGFR) of Breast Cancer

Abstract

Aim: This research was conducted to simulate the molecular dynamic of pinocembrin and pinostrobin against erythrocyte sedimentation rate and estimated glomerular filtration rate protein. Materials and Methods: In this study, the interaction of pinostrobin and pinocembrin as key compounds of Kaempferia pandurata toward ER and vascular endothelial growth factor (VEGF) as a molecular marker of estrogen receptor positive and ER negative (ER−) of breast cancer. The simulation was done by molecular docking and dynamic simulation. The molecular docking was conducted using AutoDock 4.2, while the dynamic simulation using AMBER 14 software. Results: Analysis of dynamics simulation was done by considering the root mean square deviation (RMSD), Root Mean Square Fluctuation, hydrogen bonding conditions, and MM-PBSA calculation. The dynamic simulation result showed that pinocembrin chalcone compounds have less free energy than pinostrobin. Conclusion: Pinostrobin and pinocembrin can interact with ER and VEGF, having a potential for specific ER− treatment.