In silico pipeline for 2-SCN-NQ: molecular docking, molecular dynamics and quantum chemistry against trypanosomatid trypanothione reductase
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Abstract
Reproducible in silico workflow (AutoDock Vina docking, OpenMM molecular dynamics in triplicate, GFN2-xTB/DFT) supporting the mechanistic study of 2-SCN-NQ against Trypanosoma cruzi and Leishmania amazonensis.
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View paper (DOI)Open access versionOpenAlexZenodo (CERN European Organization for Nuclear Research)Published 2026-08-04
Authors: Luiz Dione Barbosa De-Melo