Combinatorial Chemistry & High Throughput ScreeningCombinatorial Chemistry & High Throughput ScreeningCombinatorial Chemistry & High Throughput Screening1386-20731875-5402Bentham Science64456010.2174/0113862073268297231025110913ChemistryResearch ArticleMolecular Dynamics of a N-Cyclohexyl-1,2,4-Oxadiazole Derivative as a Reversible Cruzain Inhibitor in Trypanosoma cruziRochaYasmiminfo@benthamscience.netde MouraGabrielinfo@benthamscience.netRodriguesJoãoinfo@benthamscience.netPinheiroCristianinfo@benthamscience.netde OliveiraRonaldoinfo@benthamscience.netMarinhoMarciainfo@benthamscience.netNicoleteRobertoinfo@benthamscience.netGraduate Program in Pharmaceutical Sciences, Federal University of CearáDepartment of Organic Chemistry, Rural Federal University of PernambucoDepartment of Chemistry, Ceara State University0110202427192935293907012025Copyright ©; 2024, Bentham Science Publishers2024Bentham Science Publishershttps://rjpbr.com/1386-2073/article/view/644560

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.

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