Theoretical Calculation of Antigen-Antibody Interactions for the Development of Antibody Based Filters
Mohidus Samad Khan *
Department of Chemistry, McGill University, 3420 University Street, Montreal, Quebec, H3A 2A7, Canada and Department of Chemical Engineering, Bangladesh University of Engineering and Technology, Dhaka 1000, Bangladesh
Michael A. Whitehead
Department of Chemistry, McGill University, 3420 University Street, Montreal, Quebec, H3A 2A7, Canada
Theo G. M. van de Ven
Department of Chemistry, McGill University, 3420 University Street, Montreal, Quebec, H3A 2A7, Canada
*Author to whom correspondence should be addressed.
Abstract
Antibody-antigen interactions play a major role in many biological systems and can be used in sensors to capture target molecules. We investigated, as an example, the interaction behaviour of Picloram, a herbicide, which can contaminate fresh water supply, and its corresponding antibody. Antibody 3D homology modelling and antigen-antibody docking calculations followed by quantum mechanical calculations were used to understand antibody structures and binding mechanism, and to calculate antibody-antigen interaction energies. This study will guide experimental studies to develop antibody based filtration technique.
Keywords: Antibody, antigen, picloram, molecular modelling, antibody-antigen interactions