Structure-based virtual screening of inhibitors targeting thiamine phosphate synthase in streptococcus pneumoniae
DOI:
https://doi.org/10.17533/udea.redin.20250986Keywords:
Antimicrobial resistance, bioinformatics, drug resistance, protein modeling, enzyme inhibitorsAbstract
Antimicrobial resistance in Streptococcus pneumoniae poses a growing challenge to global public health. Although this bacterium has been widely studied, the enzyme thiamine phosphate synthase, essential for its metabolism, lacks an experimentally resolved three-dimensional structure. This study aimed to identify compounds with inhibitory potential against ThiL using structure prediction and molecular docking tools. The 3D structure was modeled using AlphaFold2 and its active site was adjusted based on homologous templates. Bioactive compounds from the Zinc20 and PubChem databases were virtually screened and their binding affinities were evaluated using AutoDock Vina. The results highlighted Bindarit as a potential inhibitor, exhibiting higher binding affinity (-9.78 kcal/mol) than the natural ligands. These findings suggest its potential as a targeted antimicrobial therapy. Further validation through in vitro and in vivo experiments is recommended.
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