Insights to Design New Drugs against Human African Trypanosomiasis Targeting Rhodesain using Covalent Docking, Molecular Dynamics Simulations, and MM-PBSA Calculations.

Igor José Dos Santos Nascimento Mirelly Barbosa Santos Washley Phyama De Jesus Marinho Ricardo Olimpio de Moura

Published in: Current computer-aided drug design (2024)

Furthermore, the Dynamic Cross-Correlation Maps (DCCM) show more correlated movements for all complexes than the free rhodesain and strong interactions in the regions of the aforementioned residues. Principal Component Analysis (PCA) demonstrates complex stability corroborating with RMSF and RMSD. This study can provide valuable insights that can guide researchers worldwide to discover a new promising drug against HAT.

Keyphrases

molecular dynamics simulations
molecular docking
endothelial cells
molecular dynamics
induced pluripotent stem cells
drug induced
small molecule
pluripotent stem cells
adverse drug