In Silico Structural Insights and Potential Inhibitor Identification Based on the Benzothiazole Core for Targeting Leishmania major Pteridine Reductase 1.

ABSTRACT: Leishmaniasis is reported as the second most common protozoonosis, with the highest prevalence and mortality rate. Among the Leishmania drug targets, Pteridine Reductase 1 of Leishmania major (LmPTR1) proved to be promising because Leishmania is auxotrophic for folates. Thus, this study employed a combination of ligand- and structure-based approaches to screen new benzothiazole compounds as LmPTR1 inhibitor candidates. Initially, a highly predictive quantitative structure-activity relationship (QSAR) model was able to identify the relevant hybrid descriptors, with an accuracy of over 93%. Insights into the mechanism of action indicated Phe113, His241, Leu188, Met183, and Leu226 as key residues. New commercially available compounds were screened using QSAR, docking, and

SUBMITTER: de O Viana J 

PROVIDER: S-EPMC11740253 | biostudies-literature | 2025 Jan

REPOSITORIES: biostudies-literature