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-۱ sites of the aryl ring and tested for the Insilco Estrogen Receptor inhibitory study. all the designed molecules show an excellent bonding score with ۵ACC Estrogen Receptor protein. The position of the proposed ligands BC-۶, and BC-۱۲ in the binding site of protein is superimposable with the native ligand and shows the hydrogen bonding with the LEU:۳۴۶ amino acid residues. The ADME studies show that groups BC-۶ and BC-۱۲ show good human intestinal CYP۱A۲ inhibitor, CYP۲C۱۹ inhibitor, CYP۲C۹ inhibitor, CYP۳A۴ inhibitor, CYP۳A۴ inhibitor activity with Log Kp (skin permeation) -۵.۴۳ cm/s, while Ramachandran plot for BC-۶ indicate, molecules show the ۱۰۰% favorable region in the pocket of enzyme ۵ACC. While the BC-۶ and BC-۱۲ can cross the BBB barrier. This study indicates that from all the synthesized molecules, the scaffold BC-۶ and BC-۱۲ show excellent activity.

کلیدواژه ها:

Insilco ، CADD ، β-Carboline ، Estrogen Receptor ، Swiss target prediction ، ADME