A5001921913- Computational Drug Discovery Methods
- Protein Structure and Dynamics
- Lanthanide and Transition Metal Complexes
- SARS-CoV-2 and COVID-19 Research
- COVID-19 Clinical Research Studies
- Phagocytosis and Immune Regulation
- Enzyme Structure and Function
- Polyoxometalates: Synthesis and Applications
- Radioactive element chemistry and processing
- Magnetism in coordination complexes
- Advanced NMR Techniques and Applications
- RNA and protein synthesis mechanisms
- MRI in cancer diagnosis
- Advanced MRI Techniques and Applications
- Machine Learning in Materials Science
University of Padua
2021-2024
Università degli Studi del Piemonte Orientale “Amedeo Avogadro”
2023-2024
We report a fast-track computationally driven discovery of new SARS-CoV-2 main protease (M
The SARS-CoV-2 main protease (Mpro) has a pivotal role in mediating viral genome replication and transcription of the coronavirus, making it promising target for drugs against COVID-19 pandemic. Here, crystal structure is presented which Mpro adopts an inactive state that never been observed before, called new-inactive. It shown oxyanion loop, involved substrate recognition enzymatic activity, new catalytically incompetent conformation many key interactions active enzyme around site are...
In recent years, the coordination chemistry of high-spin Fe(III) complexes has increasingly attracted interest due to their potential as effective alternatives Gd(III)-based MRI contrast agents. This paper discusses results from our study on with two EDTA derivatives, each modified either one (EDTA-BOM) or (EDTA-BOM2) benzyloxymethylene (BOM) groups acetic arm(s). These pendant hydrophobic enable form noncovalent adducts human serum albumin (HSA), leading an observed increase in relaxivity...
The rich coordination chemistry of lanthanoid ions (Ln
This study aims to understand the impact of overall charge Fe(III) chelates on their water exchange kinetics, thermodynamic stability, and kinetic inertia. To this end, we synthesized two CDTA‐amide ligands, each characterized by replacement one or carboxyl groups with diethylamide functionalities. These alterations produced complexes neutral positively charged characteristics. The rate (kex) was determined through a combined analysis ¹H relaxometric data ¹⁷O NMR chemical shift transverse...
Although the connection between COVID-19 and coagulopathy has been clear since early days of SARS-CoV-2 pandemic, underlying molecular mechanisms remain unclear. Available data support that burst cytokines bradykinin, observed in some patients, sustains systemic inflammation hypercoagulant state, thus increasing thrombotic risk. Here we show main protease (Mpro) can play a direct role activation coagulation cascade. Adding Mpro to human plasma from healthy donors increased clotting...
<title>Abstract</title> The connection between COVID-19 and coagulopathy has been clear since the early days of SARS-CoV-2 pandemic. Although available data indicate that systemic inflammation sustains a hypercoagulant state increases thrombotic risk, underlying molecular mechanisms associated remain unclear. Here we show main protease (Mpro) can play direct role in activation coagulation cascade. Adding Mpro to human plasma increased clotting probability by 2.5-fold. results enzymatic...
Abstract The SARS-CoV-2 main protease (M pro ) has a pivotal role in mediating viral genome replication and transcription of coronavirus, making it promising target for drugs against Covid-19 pandemic. Here we present crystal structure M disclosing new structural features key regions the enzyme. We show that oxyanion loop, involved substrate recognition enzymatic activity, can adopt conformation, which is stable significantly different from known ones. In this state S1 subsite binding region...