Molecular docking studies of ceftriaxone sodium with apoptosis protein in colorectal cancer

Abstract

Molecular  docking  is  a  key  tool  in  structural  molecular  biology  and  computer-­assisted  drug  design.  The  goal  of ligand—protein docking is to predict the predominant binding mode(s) of a ligand with a protein of known three- dimensional structure. Docking study was performed by Schrodinger-­Maestro 9.3.5 Version.In the present study was performed to identify the binding energy, H bond interaction, hydrobhobicity and lipophobicity of ligand ceftriaxone sodium with Apoptosis protein (which is involved in colon cancer). While performing docking simulation, information on feasible conformations of the ligand within the protein binding site can be obtained. This  information  can  also  reflect  the  nature  and  quality  of  the  interaction.  The  proteins  like  caspase-­8  (PDB  Id: 1QDU), anti-­apoptotic protein Bcl-­xL (PDB Id: 2O1Y), M20 family metallo peptidase (PDB Id: 2POK), caspase-­3 (PDB Id: 2XZT) which displayed superior binding interactions and which possessed highest inhibitory activity among the various selected receptors.