INHIBITION OF ESTROGEN RECEPTOR ALPHA (ERα) BY BIOACTIVE COMPOUNDS FROM TERMINALIA ARJUNA (Roxb. ex DC.) Wight & Arn.: A MOLECULAR DOCKING STUDY

Abstract

Estrogen receptor alpha (ERα) plays a critical role in breast cancer. Its overabundance can be driven by factors that stimulate estrogen hormone gene expression in living organisms. This, in turn, can lead to the development of several desirable properties by the cancer cells, impairing the maintenance of a regular mammary gland in females. Consequently, ERα offers a wide range of potential biochemical therapeutic targets for clinical research. Terminalia arjuna, a widely accepted medicinal plant in traditional medicine, has shown promise in treating various critical diseases. Our previous studies using swissADME identified 20 bioactive compounds in T. arjuna with favorable pharmacokinetic properties. This study aimed to evaluate the potential of these bioactive compounds against ERα (PDB ID: 3ERT) using molecular docking studies with Autodock 4.2.6. The docking results revealed high binding affinities for the designed compounds, ranging from -3.1 to -9.4 kcal/mol. These findings suggest that T. arjuna derived compounds could be significant for the development of novel and improved anti-breast cancer agents.