Molecular Dynamics of a N-Cyclohexyl-1,2,4-Oxadiazole Derivative as a Reversible Cruzain Inhibitor in Trypanosoma cruzi.
Comb Chem High Throughput Screen
; 2023 Nov 10.
Article
in En
| MEDLINE
| ID: mdl-37957896
ABSTRACT
BACKGROUND:
Chagas disease kills around 10,000 people yearly, primarily in Latin America, where it is prevalent. Current treatment has limited chronic effectiveness, is unsafe, and has substantial side effects. As a result, the use of oxadiazole derivatives and similar heterocyclic compounds as bioisosteres are well known, and they are prospective candidates in the hunt for novel anti-Trypanosoma cruzi chemicals. Recent research has revealed that the cysteine protease cruzain from T. cruzi is a validated target for disease treatment.OBJECTIVE:
Thus, using a molecular dynamics simulation, the current study attempted to determine if a significant interaction occurred between the enzyme cruzain and its ligand.RESULTS:
Interactions with the catalytic site and other critical locations were observed. Also, the RMSD values suggested that the molecule under research had stable interactions with its target.CONCLUSION:
Finally, the findings indicate that the investigated molecule 2b can interfere enzymatic activity of cruzain, indicating that it might be a promising antichagasic drug.
Full text:
1
Collection:
01-internacional
Database:
MEDLINE
Language:
En
Journal:
Comb Chem High Throughput Screen
Journal subject:
BIOLOGIA MOLECULAR
/
QUIMICA
Year:
2023
Document type:
Article