In silico modelling and virtual screening for identification of inhibitors for spore wall protein-5 in Nosema bombycis

Abstract

Bombyx mori is an insect of economic importance in the production of silk. It often gets infected by Nosema bombycis, an intracellular parasite. The infection causes a fatal disease known as a Pebrine which affects the development of the worm. The infected larvae of silkworms are coated with brown spots and are unable to spin the silkworm thread. They lose appetite, become sluggish, opaque and ultimately die. The Spore Wall Protein 5 is an exospore protein in N. bombycis and interacts with the polar tube proteins PTP2 and PTP3, a part of the extrusion apparatus that facilitates infection of the host. SWP5 also plays an essential part in maintaining the structural integrity of the spore wall and could possibly regulate the route of the infection in N. bombycis. In the present study, the homology modelling of three protein structures SWP5, PTP2 and PTP3 were performed. The protein-protein interaction was studied and a complete complex of SWP5, PTP2 and PTP3 was generated to understand the discharge of the penetrating polar tube. Virtual screening and molecular dynamics simulation was performed and a potential lead-like molecule is identified.Communicated by Ramaswamy H. Sarma.

Keywords: Bombyx mori; lead-like molecule; molecular docking; molecular dynamics; polar tube proteins PTP2; polar tube proteins PTP3; spore wall protein 5.