Computer-aided drug design approaches applied to screen natural product's structural analogs targeting arginase in Leishmania spp.

ABSTRACT: Introduction: Leishmaniasis is a disease with high mortality rates and approximately 1.5 million new cases each year. Despite the new approaches and advances to fight the disease, there are no effective therapies. Methods: Hence, this study aims to screen for natural products' structural analogs as new drug candidates against leishmaniasis. We applied Computer-aided drug design (CADD) approaches, such as virtual screening, molecular docking, molecular dynamics simulation, molecular mechanics-generalized Born surface area (MM-GBSA) binding free estimation, and free energy perturbation (FEP) aiming to select structural analogs from natural products that have shown anti-leishmanial and anti-arginase activities and that could bind selectively against the Leishmania arginas

SUBMITTER: Barazorda-Ccahuana HL 

PROVIDER: S-EPMC10323282 | biostudies-literature | 2023

REPOSITORIES: biostudies-literature