EVALUATION BY MOLECULAR DOCKING OF INHIBITORS OF THE ENZYME PTERIDINE REDUCTASE 1 FROM LEISHMANIA

Abstract

Objective : The objective of this work is to perform a bioactive analysis of Leishmania major Pteridine Reductase 1 inhibitors (LmPTR1) through in silico molecular docking studies. Method : The receptor and the ligands were prepared using CHIMERA v. 13.1 suppressing all waste. The Lamarckian Genetic Algorithm (LGA) with global search and pseudo-Solis and Wets with local search, were the methods used in molecular docking. Each simulation consisted of 100 independent runs. The rest of the parameters were set to default values. Results : The main molecular interaction between the ligand and the receptor obtained -7.05 kcal.mol -1 of binding energy for the paromomycin, however the highest inhibition constant was obtained between the simulation of miltefosine with the receptor, obtaining 58.21 μM of inhibition constant. Conclusion : The results reveal a reduced efficacy of the four drugs tested in this