Traveling Wave Ion Mobility-Derived Collision Cross Section Database for Plant Specialized Metabolites: An Application to Ventilago harmandiana Pierre

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 Divers. 2023. (In press)

Khunnawutmanotham, N.; Chimnoi, N.; Pungpo, P.; Louisirirotchanakul, S.; Hannongbua, S.; Techasakul, S. Novel 2-Chloro-8-Arylthiomethyldipyridodiazepinone Derivatives with Activity against HIV-1 Reverse Transcriptase. Molecules 2007, 12, 218–230.