Identification of New Carbonic Anhydrase VII Inhibitors by Structure-Based Virtual Screening
- Resource Type
- Authors
- Melisa E. Gantner; Denis N. Prada Gori; Manuel A. Llanos; Alan Talevi; Andrea Angeli; Daniela Vullo; Claudiu T. Supuran; Luciana Gavernet
- Source
- Journal of chemical information and modeling. 62(19)
- Subject
- Sulfonamides
Molecular Structure
General Chemical Engineering
General Chemistry
Library and Information Sciences
Meloxicam
Computer Science Applications
Molecular Docking Simulation
Piroxicam
Structure-Activity Relationship
Nitrofurantoin
Humans
Protein Isoforms
Carbonic Anhydrase Inhibitors
Sulfur
Carbonic Anhydrases
- Language
- ISSN
- 1549-960X
Human carbonic anhydrase VII (hCA VII) constitutes a promising molecular target for the treatment of epileptic seizures and other central nervous system disorders due to its almost exclusive expression in neurons. Achieving isoform selectivity is one of the main challenges for the discovery of new hCA inhibitors, since nonspecific inhibition may lead to tolerance and side effects. In the present work, we report the development of a molecular docking protocol based on AutoDock4