Computational docking studies of Noscapines: A potential bioactive agent

Abstract

Computer docking provides the necessary data for biochemists, chemists, and pharmacologists to design and study ligands for various proteins and identifying the ligands that bind effectively in the active site of these protein structures. There are varieties of docking strategies which are based different algorithms but herein authors used genetic algorithms. Herein, Estrogen sulfotransferase (1AQU), Q251Q8 DESHY protein taken from Desulfitobacterium hafniense (3IPF), anti-apoptotic protein Bcl-xL (2O1Y) and β-catenin (1JDH) have been chosen to interact with noscapines via docking method. Standard docking approach was used for docking calculations based on the generic algorithms. Scoring of ligands was done which is based on the fitness score, which is basically the total energy docking interaction. The most fit noscapine derivative for each protein was reported.