HOMOLOGY MODELING OF POLYMERASE AND CPS BIOSYNTHESIS PROTEINS IN CGSP14 STRAIN OF STREPTOCOCCUS PNEUMONIA AND ITS LIGAND IDENTIFICATION: AN INSILICO APPROACH

Abstract

 Objective: Identifying specific ligands for polymerase and capsular polysaccharide biosynthesis proteins in CGSP14 Strain of streptococcus pneumonia and its ligand identification using virtual screening approach which is followed by the validation of ADMET descriptors.

Methods: The target sequences were retervied from UniProt database,The homology modelling was performed by using Modeller 9v7 which is followed by verification using Ramachandran plot, ligands and their analogs were obtained from Pubchem database,docking with polymerase and  capsular polysaccharide biosynthesis proteins and its respective analogs wes performed by using Discovery studio.

 

Results: The docking results show that 6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2-methyl-6-oxido-5-oxo-1,2,4-triazin-3-yl)sulfanyl methyl ]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate and (4S,4aR,5S,5aR,6R,12aR)-4(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide were the two  analogs with maximum dock score when it binds with polymerase and  capsular polysaccharide biosynthesis proteins respectively.

 

Conclussion. Our Insilco analysis illustrate that polymerase and  capsular polysaccharide biosynthesis proteins have a greater potential to become drug target in CGSP14 Strain of streptococcus pneumonia and the above mentioned ligands having higher dock score. Hence  they may be considered as the potential lead molecules for drug discovery.

 

Keywords: pneumonia, Streptococcus pneumonia, CGSP14, polysaccharide polymerase and Capsular biosynthesis protein, Docking, Modeling