Popowicz Lab
Our primary research activity is drug discovery with focus on protein-protein interaction and new targets scouting. Protein-protein interactome offer enormous number of Protein-Protein Interactions (PPI) that can be used as therapeutic targets. The applicability of PPI targeting has been confirmed only recently. However, development of PPI modulators is difficult due to lack of substrates that can be used as a starting point for analog development and usually large interfaces with dispersed binding energies. PPI usually require compounds of unique chemical properties seldom found in contemporary screening libraries. We are using structure-based computational methods to identify PPIs modulators. With a help of fragment-based screening, NMR-based SAR evaluation and X-ray crystallography, we design molecules that can serve as a chemical probe to validate PPI therapeutic proof-of-concept and be optimized into drug candidates.
Further, our research interest includes:
- Multicomponent ligand chemistry, computational synthesis design
- Integration of fragment based and multicomponent approach
- Employing transient, dynamic states of the interface to optimize ligands
- Novel computational techniques in drug discovery
- SAR by X-ray and NMR
- Structural biology of the complexes
Our primary research activity is drug discovery with focus on protein-protein interaction and new targets scouting. Protein-protein interactome offer enormous number of Protein-Protein Interactions (PPI) that can be used as therapeutic targets. The applicability of PPI targeting has been confirmed only recently. However, development of PPI modulators is difficult due to lack of substrates that can be used as a starting point for analog development and usually large interfaces with dispersed binding energies. PPI usually require compounds of unique chemical properties seldom found in contemporary screening libraries. We are using structure-based computational methods to identify PPIs modulators. With a help of fragment-based screening, NMR-based SAR evaluation and X-ray crystallography, we design molecules that can serve as a chemical probe to validate PPI therapeutic proof-of-concept and be optimized into drug candidates.
Group members
Publications
Read more2022 Scientific Article in European Journal of Medicinal Chemistry
Structure-based design, synthesis and evaluation of a novel family of PEX5-PEX14 interaction inhibitors against Trypanosoma.
2022 Scientific Article in Journal of Medicinal Chemistry
Development of noncovalent small-molecule Keap1-Nrf2 inhibitors by fragment-based drug discovery.
2022 Scientific Article in Journal of Chemical Information and Modeling
ULYSSES: An efficient and easy to use semiempirical library for C+.
