Area of research
Computational Theory and Mathematics · Molecular Biology
Research interest
Research interests include Chemistry, Protease, Computational biology, Proteases, Cysteine, and Virtual screening.
Structure-guided design of a methyltransferase-like 3 (METTL3) proteolysis targeting chimera (PROTAC) incorporating an indole–nicotinamide chemotype
Peptide-based biosensor for real-time monitoring of protease biomarker activity using multi-parametric surface plasmon resonance spectroscopy
Electrostatic Anchoring in RNA-Ligand Design─Dissecting the Effects of Positive Charges on Affinity, Selectivity, Binding Kinetics, and Thermodynamics
Structure-based virtual screening of unbiased and RNA-focused libraries to identify new ligands for the HCV IRES model system
Advanced Isothermal Titration Calorimetry for Medicinal Chemists with <i>ITCcalc</i>
Assessment of Nucleobase Protomeric and Tautomeric States in Nucleic Acid Structures for Interaction Analysis and Structure-Based Ligand Design
Rhodesain inhibitors on the edge of reversibility-irreversibility
Protease detection in the biosensor era: A review
Investigation of the Compatibility between Warheads and Peptidomimetic Sequences of Protease Inhibitors—A Comprehensive Reactivity and Selectivity Study
Chemical Space Virtual Screening against Hard-to-Drug RNA Methyltransferases DNMT2 and NSUN6
Hic Sunt Dracones: Molecular Docking in Uncharted Territories with Structures from AlphaFold2 and RoseTTAfold
Covalent <i>S</i>-Adenosylhomocysteine-Based DNA Methyltransferase 2 Inhibitors with a New Type of Aryl Warhead
Non-covalent dyes in microscale thermophoresis for studying RNA ligand interactions and modifications
Discovery of Inhibitors of DNA Methyltransferase 2, an Epitranscriptomic Modulator and Potential Target for Cancer Treatment
Chemical biology and medicinal chemistry of RNA methyltransferases
Protein-Based Virtual Screening Tools Applied for RNA–Ligand Docking Identify New Binders of the preQ <sub>1</sub> -Riboswitch
Peptidomimetic inhibitors of TMPRSS2 block SARS-CoV-2 infection in cell culture
Thermodynamic characterization of a macrocyclic Zika virus NS2B/NS3 protease inhibitor and its acyclic analogs
Identification, Characterization, and Synthesis of Natural Parasitic Cysteine Protease Inhibitors: Pentacitidins Are More Potent Falcitidin Analogues
Fluorovinylsulfones and -Sulfonates as Potent Covalent Reversible Inhibitors of the Trypanosomal Cysteine Protease Rhodesain: Structure–Activity Relationship, Inhibition Mechanism, Metabolism, and In Vivo Studies
Structure, interdomain dynamics, and pH-dependent autoactivation of pro-rhodesain, the main lysosomal cysteine protease from African trypanosomes
Interfering with Host Proteases in SARS-CoV-2 Entry as a PromisingTherapeutic Strategy
Oxidation of dobutamine and dopamine by horseradish peroxidase
Structure‐Activity Relationships of Benzamides and Isoindolines Designed as SARS‐CoV Protease Inhibitors Effective against SARS‐CoV‐2
BANΔIT: B’‐Factor Analysis for Drug Design and Structural Biology
Proline-Based Allosteric Inhibitors of Zika and Dengue Virus NS2B/NS3 Proteases
How To Design Selective Ligands for Highly Conserved Binding Sites: A Case Study Using <i>N</i>-Myristoyltransferases as a Model System