Three Dimensional Structural Investigation of Lead Molecules against Neisseria meningitis Pathogenic Factors; A step towards drug designing

Abstract

The Gram negative human pathogenic bacterium Neisseria meningitidis is responsible for causing meningitis and septicemia worldwide. A substantive question in bioinformatics analysis of bacterial genome is to ascribe a three-dimensional structure as well as a biologic role to all the coding regions. Here we performed structural bioinformatics analyses and docking studies of important N. meningitidis pathogenic factors involved in protein biosynthesis including methionyl-tRNA synthetase, 16SRNA methyltransferase, translation elongation factor-Tu and putative RNA methylase. Homology modeling of these important drug targets was carried out with better templates by MODELLER software and evaluated by Prosa and Procheck standalone softwares while docking was performed by AutodockVina. The study not only provided detailed three dimensional structures of important proteins required for N. meningitidis pathogenesis but also presented potential lead molecules which can be used as their potent inhibitors. The present study has opened a door to achieve effective and safe drugs against the deadly meningoencephalitis.