In silico conception of new antipneumocoques by the peptide deformylase inhibition

One of the methods commonly used in pharmacochemistry is the molecular docking, it consists in predicting and in reproducing the protein ligand interactions. FlexX is one of the most used molecular docking programs. Our results show that it is rather successful to reproduce the experimental tests because 79.24 % of the values of RMSD are lower than 2 .It was used to study the inhibition of a peptide déformylase belonging to Streptococcus pneumoniae. This study highlighted the VRC 4307 as the better inhibitor of the enzyme. The study of the modelling realized on this inhibitor show that the replacement of the methyl group in position 9 of thiazole ring by a carbonyl and the hydrophobic part P1', by other groups of the same nature decreases the energy of interaction of 15 units. The study of the pharmacokinetic properties of these proposed molecules shows that they join perfectly the margin of the criteria imposed by the rule of Lipinski.