In Silico Estrogen Receptor Activity Evaluation of Some β-Carboline Derivatives Through Molecular Docking Approach and Target Prediction by ADME Study

A series of β-carboline derivatives have been modified at C-1 sites of the aryl ring and tested for the Insilco Estrogen Receptor inhibitory study. all the designed molecules show an excellent bonding score with 5ACC Estrogen Receptor protein. The position of the proposed ligands BC-6, and BC-12 in the binding site of protein is superimposable with the native ligand and shows the hydrogen bonding with the LEU:346 amino acid residues. The ADME studies show that groups BC-6 and BC-12 show good human intestinal CYP1A2 inhibitor, CYP2C19 inhibitor, CYP2C9 inhibitor, CYP3A4 inhibitor, CYP3A4 inhibitor activity with Log Kp (skin permeation) -5.43 cm/s, while Ramachandran plot for BC-6 indicate, molecules show the 100% favorable region in the pocket of enzyme 5ACC. While the BC-6 and BC-12 can cross the BBB barrier. This study indicates that from all the synthesized molecules, the scaffold BC-6 and BC-12 show excellent activity.