A structure-based virtual high-throughput screening, molecular docking, molecular dynamics and MM/PBSA study identified novel putative drug-like dual inhibitors of trypanosomal cruzain and rhodesain cysteine proteases

A structure-based virtual high-throughput screening, molecular docking, molecular dynamics and MM/PBSA study identified novel putative drug-like dual inhibitors of trypanosomal cruzain and rhodesain cysteine proteases

Eurtivong C, Zimmer C, Schirmeister T, Butkinaree C, Saruengkhanphasit R, Niwetmarin W, Ruchirawat S, Bhambra AS

Mol Drivers. 2024;28(2):531-51.