A5058882960- Protein Structure and Dynamics
- Enzyme Structure and Function
- Mitochondrial Function and Pathology
- ATP Synthase and ATPases Research
- Computational Drug Discovery Methods
- SARS-CoV-2 and COVID-19 Research
- Influenza Virus Research Studies
- Genetics, Bioinformatics, and Biomedical Research
- Electron Spin Resonance Studies
- Bioinformatics and Genomic Networks
- Polyoxometalates: Synthesis and Applications
- Chromium effects and bioremediation
- Amyloidosis: Diagnosis, Treatment, Outcomes
- biodegradable polymer synthesis and properties
- RNA modifications and cancer
- Heat shock proteins research
University of Padua
2020-2025
The mitochondrial protein IF1 binds to the catalytic domain of ATP synthase and inhibits hydrolysis in ischemic tissues. Moreover, is overexpressed many tumors has been shown act as a pro-oncogenic protein, although its mechanism action still debated. Here, we show that ATP5IF1 gene disruption HeLa cells decreases colony formation soft agar tumor mass development xenografts, underlining role cancer. Notably, lack does not affect proliferation or oligomycin-sensitive respiration, but it...
Many enzymes work as homodimers with two distant catalytic sites, but the reason for this choice is often not clear. For main protease Mpro of SARS-CoV-2, dimerization essential function and plays a regulatory role during coronaviral replication process. Here, to analyze possible allosteric mechanism, we use X-ray crystallography, native mass spectrometry, isothermal titration calorimetry, activity assays study interaction three peptide substrates. Crystal structures show how plasticity...
Fragment-based lead discovery (FBLD) is one of the most efficient methods to develop new drugs. We present here a computational protocol called High-Throughput Supervised Molecular Dynamics (HT-SuMD), which makes it possible automatically screen up thousands fragments, representing therefore valuable resource prioritise fragments in FBLD campaigns. The was applied Bcl-XL, an oncological protein target involved regulation apoptosis through protein–protein interactions. Initially, HT-SuMD...
CK2 is a Ser/Thr protein kinase involved in many cellular processes such as gene expression, cell cycle progression, growth and differentiation, embryogenesis, apoptosis. Aberrantly high activity widely documented cancer, but the enzyme also several other pathologies, diabetes, inflammation, neurodegeneration, viral infections, including COVID-19. Over last years, large number of small-molecules able to inhibit have been reported, mostly acting with an ATP-competitive mechanism....
The mitochondrial protein IF1 is upregulated in many tumors and acts as a pro-oncogenic through its interaction with the ATP synthase inhibition of apoptosis. We have recently characterized molecular nature IF1–Oligomycin Sensitivity Conferring Protein (OSCP) subunit interaction; however, it remains to be determined whether this could targeted for novel anti-cancer therapeutic intervention. generated mitochondria-targeting peptides displace from OSCP interaction. use one selective peptide...
In this manuscript, for the first time, we presented a fragment library and validated its performance by comparison with well-established technique screening as solution NMR. We were able to screen 400 different fragments producing total of 1200 independent fragment-protein recognition pathways. As far know, represents largest based on Molecular dynamics ever reported. Our simulations successfully detected true binders in prospective study, showing notable agreement state-of-art performed...
<p>In this manuscript, for the first time, we presented a fragment library and validated its performance by comparison with well-established technique screening as solution NMR. We were able to screen 400 different fragments producing total of 1200 independent fragment-protein recognition pathways. As far know, represents largest based on Molecular dynamics ever reported. Our simulations successfully detected true binders in prospective study, showing notable agreement state-of-art...