A5077813943- Protein Structure and Dynamics
- RNA and protein synthesis mechanisms
- Enzyme Structure and Function
- Ubiquitin and proteasome pathways
- Heat shock proteins research
- Hemoglobin structure and function
- Cell Adhesion Molecules Research
- Click Chemistry and Applications
- Glycosylation and Glycoproteins Research
- Monoclonal and Polyclonal Antibodies Research
- Biochemical and Structural Characterization
- Amino Acid Enzymes and Metabolism
- DNA and Nucleic Acid Chemistry
- Biochemical Analysis and Sensing Techniques
- Chemical Synthesis and Analysis
- Bacterial Genetics and Biotechnology
- RNA Research and Splicing
- Computational Drug Discovery Methods
- Bacteriophages and microbial interactions
- Biochemical and Molecular Research
- Toxin Mechanisms and Immunotoxins
- Olfactory and Sensory Function Studies
- Nerve injury and regeneration
- Probiotics and Fermented Foods
- Synthesis and Characterization of Heterocyclic Compounds
Institute of Biostructure and Bioimaging
2008-2024
National Research Council
2019-2022
University of Sannio
2021-2022
Biogem
2020-2021
Institute of Chemistry of Molecular Recognition
2015-2020
University of Campania "Luigi Vanvitelli"
2008-2020
Istituto di Scienze e Tecnologie Chimiche "Giulio Natta"
2020
Istituto di Nanotecnologia
2020
University of the Basque Country
2013
Institute for Research in Biomedicine
2011
Transporters of the amino acid, polyamine and organocation (APC) superfamily play essential roles in cell redox balance, cancer, aminoacidurias. The bacterial L-arginine/agmatine antiporter, AdiC, is main APC structural paradigm shares "5 + 5 inverted repeat" fold found other families like Na(+)-coupled neurotransmitter transporters. available AdiC crystal structures capture two states its transport cycle: open-to-out apo outward-facing Arg(+)-bound occluded. However, role Arg(+) during...
Abstract Protein folding quality control in cells requires the activity of a class proteins known as molecular chaperones. Heat shock protein‐90 (Hsp90), multidomain ATP driven machine, is prime representative this family proteins. Interactions between Hsp90, its co‐chaperones, and client have been shown to be important facilitating correct activation clients. Hsp90 levels functions are elevated tumor cells. Here, we computationally predict regions on native structures clients c‐Abl, c‐Src,...
Sirtuin family, in humans as well all mammalia, is composed by seven different homologous proteins with NAD-dependent deacetylase/ADP-ribosyltransferase activity. Numerous studies have determined their cellular location and biological functions. In particular, Sirt-1 defined a nuclear protein involved the molecular mechanisms of inflammation neurodegeneration through de-acetylation many substrates (PGC-α, FOXOs, NFκB). However experimental data mouse suggest both its cytoplasmatic presence...
The rational design of novel biomolecules with desired functional properties is one the most fascinating challenges in science, implications at fundamental and practical levels. From point view, proteins able to support nonnatural reactivities represents decisive test on our understanding molecular mechanisms through which operate. new designs may open way applications a wide variety fields, ranging from health life catalysis material sciences. During past decades, we have witnessed an...
Herein we investigate the potential of novel methods molecular dynamics analysis to provide information on key factors that underlie preferential localization and effects mutations modulating protein activities. Epidermal growth factor receptor (EGFR) kinases are selected as a test case. The combined energetics internal indicates clear polarization in native protein, whereby highly stable ordered scaffold one domain, namely C-lobe, is flexible loosely stabilized N-lobe. subdivision two...
Proteins are not static objects. To carry out their functions in the cells and participate biochemical interaction networks, proteins have to explore different conformational substates, which favor adaptation partners ultimately allow them respond changes environment. In this paper we discuss implications of including atomistic description protein dynamics flexibility context drug discovery design. The underlying idea is that a better understanding details molecular recognition phenomena...
Abstract Ros/MucR is a widespread family of bacterial zinc-finger (ZF) containing proteins that integrate multiple functions such as virulence, symbiosis and/or cell cycle transcription. NMR solution structure Ros DNA-binding domain (region 56–142, i.e. Ros87) has been solved by our group and shows the prokaryotic ZF interesting structural functional features differentiate it from its eukaryotic counterpart folds in significantly larger zinc-binding globular domain. We have recently proposed...
Understanding how binding events modulate functional motions of multidomain proteins is a major issue in chemical biology. We address several aspects this problem by analyzing the differential dynamics αvβ3 integrin bound to wild type (wtFN10, agonist) or high affinity (hFN10, antagonist) mutants fibronectin. compare complexes from large-scale domain inter-residue coordinated fluctuations characterize distinctive traits conformational evolution and shed light on determinants activation...
Covalent inhibitors of PfGAPDH characterized by a 3-bromoisoxazoline warhead were developed, and their mode interaction with the target enzyme was interpreted means molecular modeling studies: some them displayed submicromolar antiplasmodial activity against both chloroquine sensitive resistant strains Plasmodium falciparum, good selectivity indices.
A strict interplay is known to involve copper and zinc in many cellular processes. For this reason, the results of copper's interaction with binding proteins are great interest. instance, interferences DNA-binding activity finger associated development a variety diseases. The biological impact depends on chemical properties its two common oxidation states (Cu(I) Cu(II)). In framework, following attention addressed unveil effect metal ion replacement fingers zinc-containing proteins, we...
The center of mass a protein is an artificial point useful for detecting important and simple features proteins structure, shape association.CALCOM software which calculates the protein, starting from PDB structure files. In case complexes protein-small ligand complexes, position residues or atoms respect to each subunit can be evaluated, as well distance among subunits, in order compare different conformations evaluate relative motion subunits.THE SERVICE IS AVAILABLE AT THE URL:...
We present a novel comparative analysis of representative protein kinases to characterize the main dynamic and energetic determinants functional regulation shared among different families. The relationships between stability plasticity are also used rationalize kinase tendencies interact with molecular chaperone Hsp90. These questions tackled through newly developed molecular-dynamics-based methods internal energy dynamics applied total 37 systems, which represent wild-type mutated proteins,...
The control of expression in genetic regulation is a fundamental process for cell life. In RNA-mediated silencing, human Argonaute-2 protein (hAgo2) uses sequence information encoded small RNAs (guide) to identify complementary sites messenger (target) repression. specificity this molecular recognition lies at the basis mechanisms that thousands genes, which necessarily requires fine tuning complex events. Among these, binding first nucleotide target RNA (t1) emerging as an important...
An exhaustive analysis of all the protein structures deposited in Protein Data Bank, here performed, has allowed identification hundredths protein-bound urea molecules and structural characterization such binding sites. It emerged that, even though are largely involved hydrogen bonds with both backbone side chains, they also able to make van der Waals contacts nonpolar moieties. As similar findings have been previously reported for guanidinium thiocyanate, this observation suggests that...
Schistosomiasis is the most significant neglected tropical parasitic disease caused by helminths in terms of morbidity and mortality helminths. In this work, we present antischistosomal activity against Schistosoma mansoni a rationally selected small set thiazinoquinone derivatives, some which were previously found to be active Plasmodium falciparum others synthesized ad hoc. The effects on larvae, juvenile, adult parasite viability as well egg production development investigated, resulting...
Lactobacillus plantarum is one of the most predominant species in human gut microbiota healthy individuals. We have previously characterized some probiotic features L. LM3, as high resistance to different stress, binding ability toward extracellular matrix proteins and plasminogen immunomodulatory role surface expressed adhesin EnoA1. also identified flmA, flmB flmC genes, coding for putative named FlmA, FlmB FlmC, whose null mutations partially impaired biofilm development; LM3⁻6 strain,...
Ligand-based control of protein functional motions can provide novel opportunities in the study fundamental biological mechanisms and development therapeutics. In this work we addressed ligand-based modulation integrin functions. Inhibitors αv β3 are interesting anticancer agents but their molecular still unclear: Peptides peptidomimetics characterized by Arg-Gly-Asp (RGD) or isoAsp-Gly-Arg (isoDGR) binding motifs have shown controversial agonist/antagonist effects. We investigated...