Published January 13, 2023
| Version v1
Other
Open
In silico investigation of cytochrome bc1 molecular inhibition mechanism against Trypanosoma cruzi.
Authors/Creators
- 1. Istituto Dalle Molle di studi sull'Intelligenza Artificiale (IDSIA), Scuola universitaria professionale della Svizzera italiana (SUPSI), Università della Svizzera italiana (USI)
- 2. 2Pharmaceutical Biochemistry/Chemistry, School of Pharmaceutical Sciences, University of Geneva; Institute of Pharmaceutical Sciences of Western Switzerland, University of Geneva.
Description
We provide a detailed computational investigation of the Qi site of T. cruzi cytochrome b to shed light on the molecular mechanism of action of known inhibitors and substrates. Our study emphasizes the action of inhibitors at the Qi site on a highly unstructured portion of cytochrome b that could be related to the biological function of the electron transport chain complex.
Notes
The database contains the molecular system trajectories of each system investigated.
Files
Files
(4.8 GB)
| Name | Size | Download all |
|---|---|---|
|
md5:ed9f4c9d884785421d227b22f00d3e58
|
4.8 GB | Download |