Docking Studies of Abrin with Anti-CEA Antibody-It’s Implications in Drug Design
SumaBhaskar1, 2 and T. R. S. Chouhan3¹Dr. M. G. R. Educational and Research Institute (Deemed University), Chennai - 600 095 India.
²Department of Physiology, Adichunchanagiri Institute of Medical Sciences, B. G. Nagara-571448, Nagamangala Taluk, Mandya District, Karnataka India.
³Director, Ethicamatrix CRO Pvt. Ltd, Erragadda, Hyderabad - 500 038 India.
Corresponding Author E-mail:suma.bhaskar@gmail.com
Abstract: Molecular modeling has become an essential tool in the process of rational drug designing. The interaction between a ligand and its receptor plays a significant role in structure-based drug designing. There is a growing need of improved anticancer agents with more specificity as carcinomas are often unresponsive to or eventually acquire resistance to chemotherapy. In our present study, we have taken a powerful toxic protein molecule, Abrin, as the ligand molecule and docked it with a monoclonal antibody against Carcinoembryonic antigen (CEA) using a computational molecular docking program called Hex 5.1. The results are indicated in terms of energy values with the docked complex achieving an E-value of -658.50. The least energy levels indicate high binding efficiency and steric compatibility. This infers that Abrin can be used as a lead compound since it has a high negative E-value to design a potential anticancer drug which can specifically kill cells over expressing CEA antigens such as in colorectal cancer. These insilico results can thus serve as a template for further studies invitro and invivo.
Keywords: Abrin, R. I. P; Docking; Hex 5.1; Carcinoembryonic antigen; Anti-CEA Back to TOC