Molecular Dynamics of a N-Cyclohexyl-1,2,4-Oxadiazole Derivative as a Reversible Cruzain Inhibitor in Trypanosoma cruzi

Title:Molecular Dynamics of a N-Cyclohexyl-1,2,4-Oxadiazole Derivative as a Reversible Cruzain Inhibitor in Trypanosoma cruzi

Volume: 27

Author(s): Yasmim Mendes Rocha, Gabriel Acácio de Moura, João Pedro Viana Rodrigues, Cristian Vicson Gomes Pinheiro, Ronaldo Nascimento de Oliveira, Marcia Machado Marinho and Roberto Nicolete*

Affiliation:

• Universidade Federal do Ceará Postgraduate in Pharmaceutical Sciences Fortaleza Brazil

Keywords: Trypanosoma cruzi, chagas disease, oxadiazole derivative, molecular dynamics, molecular docking simulation, computational biology.

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.

Cite this article as:

Rocha Mendes Yasmim, de Moura Acácio Gabriel, Rodrigues Pedro Viana João, Pinheiro Vicson Gomes Cristian, de Oliveira Nascimento Ronaldo, Marinho Machado Marcia and Nicolete Roberto*, Molecular Dynamics of a N-Cyclohexyl-1,2,4-Oxadiazole Derivative as a Reversible Cruzain Inhibitor in Trypanosoma cruzi, Combinatorial Chemistry & High Throughput Screening 2024; 27 () . https://dx.doi.org/10.2174/0113862073268297231025110913