Abstract
RESEARCH OF NEW INHIBITORS OF STAPHYLOCOCCUS AUREUS METHIONINE AMINOPEPTIDASE BY COMPUTER SIMULATION

Boucherit Hanane*, Nouioua Amira, Serrar Asma, Chikhi Abdelouahab, Bensegueni Abderrahmane, Merzoug Amina 

ABSTRACT

In the biomedical field, specifically in the search for new drugs for infectious diseases, molecular docking is a method of prediction potential interactions of complexes of small molecules into protein binding sites. Surflex is the one of molecular docking programs used to develop in silico of new inhibitors most powerful of enzymes. This software has been used to study the inhibition of the 1QXY, a methionine aminopeptidase belonging to Staphylococcus aureus, by various compounds. With a good percentage of the RMSD values (86%) lower than 2 Å and a correlation coefficient close to 1(r = 0.81), the performance of the program Surflex are indisputable. In our work, the affinities of 36 complexes 1QXY-inhibitors from the PDB have been tested. Among these inhibitors, the compound U16, has given by simulation with Surflex the best affinity of interaction (6.83 M-1). Subsequently, we realized a molecular docking of a collection of 123 similar of the compound U16 from the PubChem. As a result of this screening, the compound CID_44370946 has a higher affinity (8.17 M-1); we allowed proposing as new potential inhibitor of Staphylococcus aureus methionine aminopéptidase. The study of the pharmacokinetic properties of these similar shows that it fits perfectly in the margin of the criteria imposed by the rule of Lipinski. Finally to conclude our work we have proposed similar CID_44370946 as new potential inhibitor of Staphylococcus aureus methionine aminopeptidase.

Keywords: Molecular Docking, Surflex, RMSD, the correlation coefficient, methionine aminopeptidase, Staphylococcus aureus.


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