Computational Approaches for Animal Toxins to Aid Drug Discovery

Abstract

Organisms are endowed with mystical strategies for survival in nature. These strategies help them strike a unique balance in driving and combating forces of life and death. What exists as an integral part one organism's defense may be capable of consuming the life of others. History of research in toxinology suggests that mankind has been long in fascination of animal toxins for simulating natural phenomena in attempts to design biological interventions. These comprise both preventive and therapeutic approaches targeted at gaining knowledge and developing novel drugs. With advances in technology and high-throughput screening, the development of toxin-based drugs is being facilitated by computational methods in tandem with experimental studies. In this chapter, these widely employed techniques including docking, molecular dynamics, Brownian dynamics, and structure-activity relationship studies have been discussed. Their specific contributions in deciphering toxin-target interactions as well as their effects have been elucidated using a range of animal toxin examples with some future directions. Altogether, this comprehensive-yet-compact organization of information on toxinology is aimed at bringing forth the readers a panoramic view of computational approaches for drug discovery.