In silico potential drug target identification for Pseudomonas aeruginosa biofilm

Computational drug designing represents a new approach towards drug discovery. In this study, structure based drug design was used to find an antibiofilm agent to suppress Pseudomonas aeruginosa biofilm production in venous catheters and artificial hip prosthesis. PelD protein was chosen as a target protein for this process as it dominates exopolysaccharide matrix formation and compactness of biofilm. It contains a GGDEF domain which is necessary for c di-GMP to bind and regulate Pel production. A database of 5761 ligands for pelD was generated from LigPrep in Schrodinger. Eight molecules having negative free binding energy against pelD were identified using precisions like HTVS, SP, XP, Prime MM/GBSA. These molecules can now be treated as antibiofilm agents for in vitro studies.