COMPUTER AIDED TARGET IDENTIFICATION AND DRUG DESIGN FOR PATHOGEN CHLAMYDOPHILA PSITTACI

Abstract

Whole genome sequences of three strains of the human pathogen Chlamydophila psittaci were analyzed to identify common drug targets. Total number of 2926 protein sequences were studied from three strains; in which 2720 proteins were having more than 100 amino acids were selected; Further, 3 sequences were identified as non-human homologs which are common in all the three strains. Bifunctional 3, 4-dihydroxy-2-butanone 4-phosphate synthase/GTP cyclohydrolase II protein has been found to have a structural hit in Protein Data Bank with the ID 4I14 which can be used as the target protein. Ligands were identified based on the active sites and docked subsequently to find out the best ligand, N,N'-bis[(1-benzyl-4-piperidylidene)amino]butanediamide. This ligand has better binding energy than the natural ligand as well as the available drug molecules. Further, Lipinski’s filters, various other physicochemical properties and toxicity studies were also done to check the bioavailability and toxicity of the top ligands.