Pharmacokinetics, quantum chemistry, and molecular modeling analysis of six potential drug candidates for Chagas disease: posaconazole, K777, phenarimol derivative, BZTS, isoxazole analog, and derivative of 4-arylaminonoline-3-carbonitrile
An integrated <i>in silico</i> pipeline consistently identified BZTS as the most promising antichagasic prototype, combining advantageous ADMET properties with favorable quantum-chemical features and cruzain binding, and supporting its prioritization for experimental validation.
Authors
- Jonas Ivan Nobre Oliveira (ORCID: https://orcid.org/0000-0003-1646-921X)
- Shahina Akter
- Magdi E. A. Zaki (ORCID: https://orcid.org/0000-0002-5643-9202)
- Gabriel Christian de Farias Morais (ORCID: https://orcid.org/0000-0003-4168-3074)
- U. L. Fulco
- Daniel Melo de Oliveira Campos (ORCID: https://orcid.org/0000-0003-4016-3018)
- Marianna de Oliveira Corrêa
- Samira Sanami
Institutions
- Universidade Federal do Rio Grande do Norte (BR)
- Islamic University (BD)
- Semnan University of Medical Sciences (IR)
Publication Details
- Journal
- Future Microbiology
- Published
- 2026-01-22
- DOI
- https://doi.org/10.1080/17460913.2026.2633082
- Primary Topic
- Trypanosoma species research and implications
- Type
- article
- Field-Weighted Citation Impact
- 0.00