Multi-scale computational modeling to identify novel chemical scaffolds as trehalose-6-phosphate phosphatase inhibitors to combat Burkholderia pseudomallei.

ABSTRACT: Burkholderia pseudomallei causes melioidosis, a deadly infection having high fatality rates (20-50%) and antibiotic resistance, however, there's no effective drug or vaccine available. Trehalose is a vital sugar for B. pseudomallei which influences the pathogen resilience and pathogenicity. This proposed computational strategy focuses on developing novel drugs against Trehalose-6-phosphate Phosphatase (TPP) to combat infections. This study found three novel drugs from Asinex, Zinc, Chembridge, and Drugbank databases through a comprehensive structure-based virtual screening. The process screened the top three compounds: BDG_34042863, BDF_33738612, and DB00139 along with control (2-methyl-6-phenoxytetrahydro-2 H-pyran-3,4,5-triol) with a binding energy score of -8.8 kcal/mol, -

SUBMITTER: Noor S 

PROVIDER: S-EPMC11787118 | biostudies-literature | 2025

REPOSITORIES: biostudies-literature