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Virtual Screening of Transmembrane Serine Protease Inhibitors
Antti Poso1,2, Topi Tervonen3, Juha Klefström3
1School of Pharmacy, University of Eastern Finland, Kuopio, Finland.
Bio-Protocol
|September 20, 2021
Summary
Researchers developed structure-based virtual screening protocols for hepsin, a type II transmembrane serine protease. This method identifies potential drug candidates for cancer therapy by screening millions of compounds.
Area of Science:
- Biochemistry
- Pharmacology
- Oncology
Background:
- Type II transmembrane serine proteases are a family of 17 human enzymes.
- These proteases play a role in cancer development and metastasis.
- Their extracellular catalytic domain is a target for drug discovery.
Purpose of the Study:
- To present protocols for structure-based virtual screening of ligands for hepsin.
- To facilitate drug discovery for type II transmembrane serine proteases.
Main Methods:
- Utilized the 3D structure of hepsin's catalytic site for molecular docking.
- Screened the ZINC database containing over 30 million purchasable compounds.
- Experimentally tested small subsets of candidate ligands.
Main Results:
- Identified demonstrable hits from the virtual screening.
- Obtained meaningful cues for ligand structure optimization.
- Validated the utility of structure-based virtual screening for hepsin ligand discovery.
Conclusions:
- Structure-based virtual screening is an effective strategy for identifying hepsin ligands.
- This approach aids in the development of novel therapeutics targeting cancer-associated proteases.
- The presented protocols can accelerate lead development for transmembrane serine proteases.
