Molecular modeling design of antitrypanosomal pyrazolone derivatives targeting Chagas disease: QSAR, docking, molecular dynamics and free energy calculations
These findings support pyrazolones as antitrypanosomal scaffolds and provide structural hypotheses for future experimental validation against Cz, suggesting that contacts with S2/S3 subsite residues and conformational adaptability may contribute to Cz recognition but do not, alone, explain whole-cell potency.
Karen Karla F. Sousa, A. Barbosa, F. Cardoso et al.
· Journal of Molecular Modelin... · 0 citations