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.
Highlights
Noscapines are benzyl isoquinoline alkaloid and extracted from the plants of poppy family
Docking is basically a method which predicts the suitable orientation of ligands that bind in the active site of these protein structures, which has led to the development of a variety of potent molecules
Based in the interaction of noscapines (1a1k, 2a-2k and 3a-3k) with sulfotransferase (PDB 1AQU), it indicates the compound 1k has the strongest binding as it has lowest energy and the manor contribution is from van der Waal interaction and hydrogen bonding
Summary
Noscapines are benzyl isoquinoline alkaloid and extracted from the plants of poppy family. Docking is basically a method which predicts the suitable orientation of ligands that bind in the active site of these protein structures, which has led to the development of a variety of potent molecules. Anti-apoptotic protein Bcl-xL is a complex formed by the acyl-sulfonamide-based ligand It is a transmembrane molecule and available in the mitochondria (2O1Y). It is basically acts as an anti-apoptotic protein and used to prevent or stop the release of mitochondrial contents. It may be cytochrome c and it leads to caspase activation. The preparation of protein has been performed if there was some missing like hydrogen atom, charges etc
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