Area of research
Public Health, Environmental and Occupational Health · Computational Theory and Mathematics
Research interest
Research interests include Computational Drug Discovery Methods, Malaria Research and Control, Trypanosoma species research and implications, and Protein Structure and Dynamics.
Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning
Structure-based discovery of highly bioavailable, covalent, broad-spectrum coronavirus M <sup>Pro</sup> inhibitors with potent in vivo efficacy
The Mac1 ADP-ribosylhydrolase is a therapeutic target for SARS-CoV-2
Large scale prospective evaluation of co-folding across 557 Mac1-ligand complexes and three virtual screens
Blocking C-terminal processing of KRAS4b via a direct covalent attack on the CaaX-box cysteine
A tandem activity-based sensing and labeling strategy reveals antioxidant response element regulation of labile iron pools
Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2
Selective ablation of primary and paracrine senescent cells by targeting iron dyshomeostasis
Large library docking for novel <scp>SARS‐CoV</scp> ‐2 main protease non‐covalent and covalent inhibitors
Structure-Based Optimization of Covalent, Small-Molecule Stabilizers of the 14-3-3σ/ERα Protein–Protein Interaction from Nonselective Fragments
A zebrafish screen reveals Renin-angiotensin system inhibitors as neuroprotective via mitochondrial restoration in dopamine neurons
Emerging role of ferrous iron in bacterial growth and host–pathogen interaction: New tools for chemical (micro)biology and antibacterial therapy
Reactivity-Based Probe of the Iron(II)-Dependent Interactome Identifies New Cellular Modulators of Ferroptosis
Ferronostics: Measuring Tumoral Ferrous Iron with PET to Predict Sensitivity to Iron-Targeted Cancer Therapies
Ferrous Iron-Dependent Pharmacology
Zebrafish studies identify serotonin receptors mediating antiepileptic activity in Dravet syndrome
Heteroaryl Phosphonates as Noncovalent Inhibitors of Both Serine- and Metallocarbapenemases
Oscillatory cAMP signaling rapidly alters H3K4 methylation
Structure of the nucleotide exchange factor eIF2B reveals mechanism of memory-enhancing molecule
Cilia-Associated Oxysterols Activate Smoothened
Protein and Chemical Determinants of BL-1249 Action and Selectivity for K<sub>2P</sub> Channels
USP7 small-molecule inhibitors interfere with ubiquitin binding
In vivo bioluminescence imaging of labile iron accumulation in a murine model of <i>Acinetobacter baumannii</i> infection
Ras Binder Induces a Modified Switch-II Pocket in GTP and GDP States
cAMP signaling regulates DNA hydroxymethylation by augmenting the intracellular labile ferrous iron pool
Ceapins are a new class of unfolded protein response inhibitors, selectively targeting the ATF6α branch
A reactivity-based probe of the intracellular labile ferrous iron pool
Targeting Non-Catalytic Cysteine Residues Through Structure-Guided Drug Discovery
Structure–Activity Studies of Bis‐<i>O</i>‐Arylglycolamides: Inhibitors of the Integrated Stress Response
Protease inhibitors targeting coronavirus and filovirus entry