4. Drug design, development and repurposing of drugs/ligands for targeting mitochondria signaling.

 

Using drug- and structure-based drug screening tools we explore potential ligands to target proteins involved in traumatic brain injury pathology.

β-tibolone metabolite in complex with estrogen receptor beta.

 

Drug design approaches also allow us to improve the ligand binding to the target, therefore potentially improving its effects. We also apply molecular docking, molecular dynamics and web servers allied with network pharmacology in our studies to delve into drug’s metabolism, binding interaction, off-targets and predict molecular nodes.

Molecular dynamics studies showing the root-mean square deviation of tibolone metabolites in complex with estrogen receptor beta.

Ligand-drug screening identified ligands 142, 139 and 69 to bind with great affinity to estrogen receptor beta.