Comparative modeling of potential drug targets of Neisseria meningitidis

Abstract

Neisseria meningitidi is a gram negative proteobacterium which is the leading cause of sepsis and meningitis. There are five pathogenic serogroups (A, B, C, Y and W135) of N. meningitidis. Effective vaccines are available for all serogroups except serogroup B. Sequencing the genome of serogroup B strain MC58 gives efficient means of characterization of this pathogen. A library was built by in vitro modification of N. meningitidis DNA 73 genes were identified that are involved in pathogenesis out of which detailed structural bioinformatics was conducted on four cell envelope proteins (NMB1279, NMB1797, NMB0825 and NMB0713) using homology modeling studies. Due to high degree of sequence similarity, the three dimensional folds of all the targets were found to be similar with that of their respective templates. Binding sites/active sites residues almost showed strict conservation between target and template structures except for some residues which showed conservative substitution. Therefore, we believe that the overall three dimensional folds are of good quality and can be used for protein-ligand docking studies in order to find out potential lead compounds against N. meningitidis pathogenicity factors.