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Molecular Dynamics of a N-Cyclohexyl-1,2,4-Oxadiazole Derivative as a Reversible Cruzain Inhibitor in . | LitMetric

AI Article Synopsis

  • - Chagas disease, prevalent in Latin America and causing around 10,000 deaths annually, has limited treatment options that are ineffective and unsafe due to significant side effects.
  • - Researchers are exploring oxadiazole derivatives and similar compounds as potential treatments by targeting the enzyme cruzain from T. cruzi, the parasite responsible for the disease.
  • - The study used molecular dynamics simulations and found that molecule 2b showed stable interactions with cruzain, suggesting it could effectively inhibit the enzyme and serve as a promising drug candidate against Chagas disease.

Article 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- 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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Source
http://dx.doi.org/10.2174/0113862073268297231025110913DOI Listing

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