Theoretical Study of the Interactions Involved in the Inhibition of Mycobacterium Tuberculosis Methionine Aminopeptidase by Several Molecules
Boucherit Hanane,
Chikhi Abdelouahab,
Bensegueni Abderrahmane,
Merzoug Amina,
Hioual khadidja Soulef,
Mokrani El Hassen
Issue:
Volume 2, Issue 5, October 2014
Pages:
63-73
Received:
23 October 2014
Accepted:
7 November 2014
Published:
20 November 2014
Abstract: With the development of computer tools in the past 20 years, molecular modeling and more precisely molecular docking has quickly entered the area of biological research. Two programs of molecular docking, Surflex and GOLD (Genetic Optimization for Ligand Docking), have been developed to assist in the development of molecules with therapeutic activity. With the RMSD (Root Mean Square Deviation) values lower than 2 Å and the coefficient of correlation close to 1, the performances of Surflex and GOLD software’s are clearly proven and perfectly adapted to the different molecular structures used in this study. They have been used to study the inhibition of 3IU7, a methionine aminopeptidase belonging to Mycobacterium tuberculosis, by various molecules of ligands from the literature aimed to find new anti-tuberculosis drugs. The evaluation of the affinity and the energy of interaction of these molecules made it possible to release those presenting the best inhibiting effect, in accordance with IC50 values obtained from the literature. It is the compound TO7, which the values of Fitness and Affinity are respectively 57.35 and 3.10 M-1. The interactions types responsible for the stability of the various complexes are Van der Waals and hydrogen bonds.
Abstract: With the development of computer tools in the past 20 years, molecular modeling and more precisely molecular docking has quickly entered the area of biological research. Two programs of molecular docking, Surflex and GOLD (Genetic Optimization for Ligand Docking), have been developed to assist in the development of molecules with therapeutic activi...
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