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

  • Manimekalai P Department of Pharmacy, Annamalai University, Annamalai Nagar, Chidambaram 608 002 India
  • Manavalan R Department of Pharmacy, Annamalai University, Annamalai Nagar, Chidambaram 608 002 India

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.

Keywords: ACD, Chem sketch, Caspase cascade, Schrodinger-Maestro

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Published
2014-10-10
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How to Cite
Manimekalai P, & Manavalan R. (2014). Molecular docking studies of ceftriaxone sodium with apoptosis protein in colorectal cancer. International Journal of Research in Pharmaceutical Sciences, 5(4), 250-253. Retrieved from https://pharmascope.org/index.php/ijrps/article/view/647
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Original Articles
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