Integrated Computational and Experimental Discovery of a Selective Indole-Based Hit Targeting Leishmania infantum Trypanothione Reductase through a Dual-Site Binding Mode
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This repository contains the molecular dynamics simulation files, dataset preparation scripts, NMR and HPLC analyses of CNP0312189, and raw analysis data supporting the results reported in the accompanying manuscript.
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Zenodo创建时间：
2026-08-09
