Molecular Docking in Drug Discovery: A Review on Anti-snake Venom Development
Adewunmi Rofiat Funmilola *
Department of Biochemistry, University of Maiduguri, Borno State, Nigeria.
Gidado Abubakar
Department of Biochemistry, University of Maiduguri, Borno State, Nigeria.
Zanna Hassan
Department of Biochemistry, University of Maiduguri, Borno State, Nigeria.
*Author to whom correspondence should be addressed.
Abstract
Snakebite is a frequent accident faced by rural community's dwellers, and it has remained a neglected public health problem in many countries. Snake venom is a complex mixture of proteins, and they participate to envenomation through a diverse array of bioactivities, such as bleeding, inflammation, and pain, cytotoxic, cardiotoxic or neurotoxic effects. The only approved and accepted treatment for snakebite envenoming is the use of antivenoms produced by the purification of IgG immunoglobulins immunized against specific snake venom. However, various technological approaches are being pursued by different research groups, including the use of small-molecule inhibitors, antibody-based bio-therapeutics and peptide-based aptamer against enzymatic toxins and non-enzymatic toxins in snake venom. Modern bioinformatics tools have been recently developed to mine snake venoms, helping focus experimental research on the most potentially interesting toxins. Some computational techniques predict toxin molecular targets, and the binding mode to these targets. This review presents molecular docking studies of potential targeted key enzymes in snake venom.
Keywords: Molecular docking, drug discovery, snake venom, bioinformatics, envenomation