A5010058948- Microfluidic and Bio-sensing Technologies
- RNA and protein synthesis mechanisms
- Galectins and Cancer Biology
- Erythrocyte Function and Pathophysiology
- Biochemical and Structural Characterization
- Antimicrobial Resistance in Staphylococcus
- Hepatitis B Virus Studies
- Advanced Proteomics Techniques and Applications
- interferon and immune responses
- Machine Learning in Materials Science
- Radiopharmaceutical Chemistry and Applications
- Microbial Natural Products and Biosynthesis
- Scientific Computing and Data Management
- Click Chemistry and Applications
- Computational Drug Discovery Methods
- Cancer Mechanisms and Therapy
Scripps Institution of Oceanography
2023-2025
Scripps (United States)
2024-2025
La Jolla Alcohol Research
2024
Scripps Research Institute
2023-2024
Staphylococcus aureus (S. aureus) is an opportunistic human pathogen that causes over one million deaths around the world each year. We recently identified a family of serine hydrolases termed fluorophosphonate binding (Fphs) play important roles in lipid metabolism and colonization host. Because many these enzymes are only expressed bacteria, they valuable targets for diagnostics therapeutics. Here, we developed screened highly diverse cyclic peptide libraries using mRNA display with...
Transthyretin (TTR) is a natively tetrameric thyroxine transporter found in blood and cerebrospinal fluid whose misfolding aggregation causes transthyretin amyloidosis. A rational drug design campaign identified the small molecule tafamidis (Vyndaqel/Vyndamax) as an effective stabilizer of native TTR fold, this inhibitor regulatory agency-approved for treatment Despite 50 years structural studies on triumph structure-based design, there remains notable dearth information available to...
Microbiota metabolism generates diverse bile acids that are associated with health and disease, but the molecular targets mechanisms of action for these metabolites have not been fully elucidated. Using acid photoaffinity probes chemoproteomics, we found many protein microbiota-derived secondary in mammalian cells. Of note, discovered deoxycholic (DCA) binds transmembrane domain stimulator interferon genes (STING), promotes its oligomerization agonist stimulation type I signaling ex vivo...
ABSTRACT Staphylococcus aureus ( S. ) is an opportunistic human pathogen that causes over one million deaths around the world each year. We recently identified a family of serine hydrolases termed fluorophosphonate binding (Fphs) play important roles in lipid metabolism and colonization host. Because many these enzymes are only expressed bacteria, they valuable targets for diagnostics therapeutics. Here we developed screened highly diverse cyclic peptide libraries using mRNA display with...
We describe the formalization of reactive docking protocol, a method developed to model and predict reactions between small molecules biological macromolecules. The has been successfully used in number applications already, including recapitulating large proteomics data sets, performing structure-reactivity target optimizations, prospective virtual screenings. By modeling near-attack conformation-like state, no QM calculations are required ligand receptor geometries. Here, we present its...
Recent advances in structural biology have led to the publica- tion of a wealth high resolution x-ray crystallography and cryo-EM macromolecule structures, including many complexes with small molecules interest for drug design. While it is com- mon incorporate information from atomic coordinates these into docking (e.g. pharmacophore models or scaffold hopping), there are limited methods directly leverage underlying density information. This desirable because does not rely on determination...
Virtual screening using molecular docking is now routinely used for the rapid evaluation of very large ligand libraries in early stage drug discovery. As size compound which can feasibly be screened grows, so do challenges result management and storage. Here we introduce Ringtail, a new Python tool AutoDock Suite efficient storage analysis virtual data based on portable SQLite databases. Ringtail designed to work with AutoDock-GPU Vina out-of-the-box. Its modular design also allows easy...