Claudio Luchinat

Claudio Luchinat
University of Florence | UNIFI · Magnetic Resonance Center (CERM)

Professor

About

933
Publications
68,266
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27,101
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Publications

Publications (933)
Article
Paramagnetic effects on the NMR spectra are known to encode information on structure, electronic properties and dynamics hardly accessible with any other technique, especially in the field of biological systems. Paramagnetism-based restraints are conveniently used for the de novo determination of protein structures, the structural refinement starti...
Article
Multispecific biologics are an emerging class of drugs, in which antibodies and/or proteins designed to bind pharmacological targets are covalently linked or expressed as fusion proteins to increase both therapeutic efficacy and safety. Epitope mapping on the target proteins provides key information to improve the affinity and also to monitor the m...
Article
In the last decade, some wine producers have re‐evaluated the role of micro‐oxygenation guaranteed by the porosity of the earthenware in the fermentation and refinement phases and, thus, the potential and limitations of this technique on the flavour and aromatic profile of wine need further investigations. The wine volatile profile was analysed by...
Article
Hemodialysis (HD) represents a life-sustaining treatment for patients with end stage renal disease. However, it is associated with several complications, including anemia. Erythropoiesis stimulating agents (ESA) are often administered to HD patients with renal anemia, but a relevant proportion of them fail to respond to the therapy. Since trace met...
Article
After some years of controversy, it was recently demonstrated how to obtain the correct long-distance limit [point-dipole approximation (PDA)] of pseudo-contact nuclear magnetic resonance chemical shifts from rigorous first-principles quantum mechanics [Lang et al., J. Phys. Chem. Lett. 11, 8735 (2020)]. This result confirmed the classical Kurland–...
Article
Full-text available
Metabolomics and lipidomics have been used in several studies to define the biochemical alterations induced by COVID-19 in comparison with healthy controls. Those studies highlighted the presence of a strong signature, attributable to both metabolites and lipoproteins/lipids. Here, ¹ H NMR spectra were acquired on EDTA-plasma from three groups of s...
Article
Full-text available
Background Heart failure (HF) is a leading cause of morbidity and mortality worldwide. Metabolomics may help refine risk assessment and potentially guide HF management, but dedicated studies are few. This study aims at stratifying the long-term risk of death in a cohort of patients affected by HF due to dilated cardiomyopathy (DCM) using serum meta...
Article
Full-text available
Nanogels (NGs) obtained by electrostatic interactions between chitosan and hyaluronic acid and comprising paramagnetic Gd chelates are gaining increasing attention for their potential application in magnetic resonance bioimaging. Herein, the macrocyclic complexes [Gd(DOTP)]5-, lacking metal-bound water molecules (q = 0), were confined or used as a...
Article
Full-text available
Blood derivatives are the biofluids of choice for metabolomic clinical studies since blood can be collected with low invasiveness and is rich in biological information. However, the choice of the blood collection tubes has an undeniable impact on the plasma and serum metabolic content. Here, we compared the metabolomic and lipoprotein profiles of b...
Article
Full-text available
Parkinson's disease (PD) is the neurological disorder showing the greatest rise in prevalence from 1990 to 2016. Despite clinical definition criteria and a tremendous effort to develop objective biomarkers, precise diagnosis of PD is still unavailable at early stage. In recent years, an increasing number of studies have used omic methods to unveil...
Article
Parkinson’s disease (PD) is the neurological disorder showing the greatest rise in prevalence from 1990 to 2016. Despite clinical definition criteria and a tremendous effort to develop objective biomarkers, precise diagnosis of PD is still unavailable at early stage. In recent years, an increasing number of studies have used omic methods to unveil...
Article
Full-text available
Introduction: Body-mass index is a major determinant of left-ventricular-mass (LVM). Bariatric-metabolic surgery (BMS) reduces cardiovascular mortality. Its mechanism of action, however, often encompasses a weight-dependent effect. In this translational study, we aimed at investigating the mechanisms by which BMS leads to LVM reduction and functio...
Article
The development of metabolomics in clinical applications has been limited by the lack of validation in large multicenter studies. Large population cohorts and their biobanks are a valuable resource for acquiring insights into molecular disease mechanisms. Nevertheless, most of their collections are not tailored for metabolomics and have been create...
Article
Full-text available
Metabolomics techniques have already been used to characterize two of the most common coffee species, C. arabica and C. canephora, but no studies have focused on the characterization of green and roasted coffee varieties of a certain species. We aim to provide, using NMR-based metabolomics, detailed and comprehensive information regarding the compo...
Article
Full-text available
A prodromal phase of Parkinson’s disease (PD) may precede motor manifestations by decades. PD patients’ siblings are at higher risk for PD, but the prevalence and distribution of prodromal symptoms are unknown. The study objectives were (1) to assess motor and non-motor features estimating prodromal PD probability in PD siblings recruited within th...
Article
Full-text available
Background: Colorectal cancer (CRC) is the fourth most commonly diagnosed and third most deadly cancer worldwide. Surgery is the main treatment option for early disease; however, a relevant proportion of CRC patients relapse. Here, variations among preoperative and postoperative serum metabolomic fingerprint of CRC patients were studied, and possib...
Article
Full-text available
In this study we investigated how the concentrations, pairwise correlations, and ratios of 202 free circulating blood metabolites and lipids vary with age in a panel of n=1882 subjects ranging from 48 to 94 years. We report a statistically significant sex-dependent association with age of a panel of metabolites and lipids involving, in women cohort...
Article
Nuclear magnetic resonance spectroscopy was applied to investigate the association between milk metabolome and udder quarter health status in dairy cows. Mam-mary gland health status was defined by combining information provided by traditional somatic cell count (SCC) and differential SCC (DSCC), which expresses the percentage of neutrophils and ly...
Article
Full-text available
BACKGROUND Colorectal cancer (CRC), the third most common cause of death in both males and females worldwide, shows a positive response to therapy and usually a better prognosis when detected at an early stage. However, the survival rate declines when the diagnosis is late and the tumor spreads to other organs. Currently, the measures widely used i...
Article
Full-text available
Background Artificial intelligence (AI) has the potential to transform our healthcare systems significantly. New AI technologies based on machine learning approaches should play a key role in clinical decision-making in the future. However, their implementation in health care settings remains limited, mostly due to a lack of robust validation proce...
Article
Full-text available
Several fruit juices are used as oral contrast agents to improve the quality of images in magnetic resonance cholangiopancreatography. They are often preferred to conventional synthetic contrast agents because of their very low cost, natural origin, intrinsic safety, and comparable image qualities. Pineapple and blueberry juices are the most employ...
Article
Full-text available
Here, we present an integrated multivariate, univariate, network reconstruction and differential analysis of metabolite-metabolite and metabolite-lipid association networks built from an array of 18 serum metabolites and 110 lipids identified and quantified through nuclear magnetic resonance spectroscopy in a cohort of 248 patients, of which 22 die...
Conference Paper
an adequate market price. The premium price of organic products increases the risk of frauds. Nuclear magnetic resonance (NMR) spectroscopy is a robust analytical technique with high reproducibility, minimal and cost-effective sample preparation. NMR technique is commonly used in metabolomics, allowing to obtain information on the state of the orga...
Article
Full-text available
Biocompatible hydrogels for tissue regeneration/replacement and drug release with specific architectures can be obtained by three-dimensional bioprinting techniques. The preservation of the higher order structure of the proteins embedded in the hydrogels as drugs or modulators is critical for their biological activity. Solution nuclear magnetic res...
Article
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This study defines and estimates the metabolite-lipidic component association networks constructed from an array of 20 metabolites and 114 lipids identified and quantified via NMR spectroscopy in the serum of a cohort of 355 Italian nonagenarians and ultra-nonagenarian. Metabolite-lipid association networks were built for men and women and related...
Article
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Nuclear Magnetic Resonance is particularly sensitive to the electronic structure of matter and is thus a powerful tool to characterize in-depth the magnetic properties of a system. NMR is indeed increasingly recognized as an ideal tool to add precious structural information for the development of Single Ion Magnets, small complexes that are recentl...
Article
Full-text available
Mammographic breast density (MBD) is a strong independent risk factor for breast cancer (BC). We designed a matched case–case study in the EPIC Florence cohort, to evaluate possible associations between the pre-diagnostic metabolomic profile and the risk of BC in high- versus low-MBD women who developed BC during the follow-up. A case–case design w...
Article
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Adjuvant treatment for patients with early stage colorectal cancer (eCRC) is currently based on suboptimal risk stratification, especially for elderly patients. Metabolomics may improve the identification of patients with residual micrometastases after surgery. In this retrospective study, we hypothesized that metabolomic fingerprinting could impro...
Article
Full-text available
In this study, we investigated blood lipoprotein and lipid fraction profiles, quantified using nuclear magnetic resonance, in a cohort of 844 healthy blood donors, integrating standard univariate and multivariate analysis with predictive modeling and network analysis. We observed a strong association of lipoprotein and lipid main fraction profiles...
Article
Field-cycling NMR relaxometry is a well-established technique that can give information on molecular structure and dynamics of biological systems. It provides the nuclear relaxation rates as a function of the applied magnetic field, starting from fields as low as ∼10⁻⁴ T up to about 1-3 T. The profiles so collected, called nuclear magnetic relaxati...
Poster
Metalloproteins are a fundamental part of life and are responsible for many physiological functions and some metals ions have unpaired electrons, which are paramagnetic. Human Carbonic Anhydrase 2 (hCAII) is a model metalloenzyme whose active center can be replaced by several transition metal ions, such as paramagnetic ones. Furthermore, hCAII has...
Article
Full-text available
Precision oncology is an emerging approach in cancer care. It aims at selecting the optimal therapy for the right patient by considering each patient’s unique disease and individual health status. In the last years, it has become evident that breast cancer is an extremely heterogeneous disease, and therefore, patients need to be appropriately strat...
Chapter
The variety of magnetic properties exhibited by paramagnetic lanthanoids provides outstanding information in NMR-based structural biology and therefore can be a very useful tool for characterizing lanthanoid-binding proteins. Because of their dependence on the relative positions of the protein nuclei and of the lanthanoid ion, the paramagnetic rest...
Article
Metalloproteins constitute a significant fraction of the proteome of all organisms and their characterization is critical for both basic sciences and biomedical applications. A large portion of metalloproteins bind paramagnetic metal ions, and paramagnetic NMR has been widely used in their structural characterization. However, the signals of nuclei...
Article
Full-text available
The calcium release activated calcium channel is activated by the endoplasmic reticulum-resident calcium sensor protein STIM1. On activation, STIM1 C terminus changes from an inactive, tight to an active, extended conformation. A coiled-coil clamp involving the CC1 and CC3 domains is essential in controlling STIM1 activation, with CC1 as the key en...
Article
Full-text available
The current pandemic emergence of novel coronavirus disease (COVID-19) poses a relevant threat to global health. SARS-CoV-2 infection is characterized by a wide range of clinical manifestations, ranging from absence of symptoms to severe forms that need intensive care treatment. Here, plasma-EDTA samples of 30 patients compared with age- and sex-ma...
Article
Glioblastoma Multiforme (GBM) is a highly invasive primary brain tumour characterized by chemo- and radio-resistance and poor overall survival. GBM can present an aberrant functionality of p53, caused by the overexpression of the murine double minute 2 protein (MDM2) and its analogue MDM4, which may influence the response to conventional therapies....
Article
Metalloproteins constitute a significant fraction of the proteome of all organisms and their characterization is critical for both basic sciences and biomedical applications. A large portion of metalloproteins bind paramagnetic metal ions, and paramagnetic NMR has been widely used in their structural characterization. However, the signals of nuclei...
Article
Full-text available
Cross-relaxation terms in paramagnetic systems that reorient rigidly with slow tumbling times can increase the effective longitudinal relaxation rates of protons of more than 1 order of magnitude. This is evaluated by simulating the time evolution of the nuclear magnetization using a complete relaxation rate-matrix approach. The calculations show t...
Article
Full-text available
Quantum chemical methods for calculating paramagnetic NMR observables are becoming increasingly accessible and are being included in the inorganic chemistry practice. Here, we test the performance of these methods in the prediction of proton hyperfine shifts of two archetypical high-spin pentacoordinate nickel(II) complexes (NiSAL-MeDPT and NiSAL-H...
Preprint
In this manuscript, we introduce an NMR method to investigate the interaction of metabolites and other small molecules with proteins in biological fluids. Our approach, based on high-resolution relaxometry identifies the interaction of small molecules with proteins in blood serum and is used for the quantitative analysis of binding competition in s...
Article
Full-text available
Magnetic resonance imaging (MRI) often requires contrast agents to improve the visualization in some tissues and organs, including the gastrointestinal tract. In this latter case, instead of intravascular administration, oral agents can be used. Natural oral contrast agents, such as fruit juice, have the advantages of better taste, tolerability, an...
Article
Full-text available
Nature has evolved several molecular machineries to promote the formation at physiological conditions of inorganic materials, which would otherwise be formed in extreme conditions. The molecular determinants of this process have been established over the last decade, identifying a strong role of electrostatics in the first steps of the precipitatio...
Article
Full-text available
Advanced age is the major risk factor for idiopathic Parkinson's disease (PD), but to date the biological relationship between PD and ageing remains elusive. Here we describe the rationale and the design of the H2020 funded project "PROPAG-AGEING", whose aim is to characterize the contribution of the ageing process to PD development. We summarize c...
Conference Paper
The NMR directed mutations of interhelical contact sites between within this domain were found to be keys in controlling STIM activation.
Article
Full-text available
There is mounting evidence that subclinical nonpathological high blood pressure and heart rate during youth and adulthood steadily increase the risk of developing a cardiovascular disease at a later stage. For this reason, it is important to understand the mechanisms underlying the subclinical elevation of blood pressure and heart rate in healthy,...
Preprint
Full-text available
Cross relaxation terms in paramagnetic systems that reorient rigidly with slow tumbling times can increase the effective longitudinal relaxation rates of protons of more than one order of magnitude. This is evaluated by simulating the time evolution of the nuclear magnetization using a complete relaxation matrix approach. The calculations show that...
Article
Full-text available
Hydrogel nanoparticles composed of chitosan and hyaluronate and incorporating Gd-based MRI contrast agents with different hydration number (e.g., [Gd(DOTA)(H2O)]⁻ and [Gd(AAZTA)(H2O)2]⁻) were prepared and fully characterized. In particular, ¹H NMR relaxometric data, acquired as a function of temperature and applied magnetic field strength, were for...
Article
Full-text available
Advanced age is the major risk factor for idiopathic Parkinson’s disease (PD), but to date the biological relationship between PD and ageing remains elusive. Here we describe the rationale and the design of the H2020 funded project “PROPAG-AGEING”, whose aim is to characterize the contribution of the ageing process to PD development. We summarize c...
Article
Full-text available
In the treatment of advanced non-small cell lung cancer (NSCLC), immune checkpoint inhibitors have shown remarkable results. However, not all patients with NSCLC respond to this drug treatment or receive durable benefits. Thus, patient stratification and selection, as well as the identification of predictive biomarkers, represent pivotal aspects to...
Preprint
The current pandemic emergence of novel coronavirus disease (COVID-19) poses a relevant threat to global health. SARS-CoV-2 infection is characterized by a wide range of clinical manifestations, ranging from absence of symptoms to severe forms that need intensive care treatment. Here, plasma-EDTA samples of 30 patients compared with age- and sex-ma...
Article
Conformational variability and heterogeneity are crucial determinants of the function of biological macromolecules. The possibility of accessing this information experimentally suffers from severe underdetermination of the problem, since there are a few experimental observables to be accounted for by a (potentially) infinite number of available con...
Article
Full-text available
A recently popularized approach for the calculation of pseudocontact shifts (PCS) based on first-principles quantum chemistry (QC) leads to different results than the classic "semiempirical" equation involving the susceptibility tensor. Studies that attempted a comparison of theory and experiment led to conflicting conclusions with respect to the p...
Article
Full-text available
Gadolinium(III) nanoconjugate contrast agents (CAs) provide significant advantages over small-molecule complexes for magnetic resonance imaging (MRI), namely increased Gd(III) payload and enhanced proton relaxation efficiency (relaxivity, r1). Previous research has demonstrated that both the structure and surface chemistry of the nanomaterial subst...
Article
Full-text available
Reduced activation of energy metabolism increases adiposity in humans and other mammals. Thus, exploring dietary and molecular mechanisms able to improve energy metabolism is of paramount medical importance, as such mechanisms can be leveraged as a therapy for obesity and related disorders. Here, we show that a designer protein-deprived diet enrich...
Article
Single peptide backbone surrogate 1,2,3‐triazole mutations can regulate angiotensin GPCR subtype selectivity. [Y]6‐Angiotensin II analogs with amide bonds replaced by 1,4‐disubstituted isosteres illustrated enhanced AT2R/AT1R subtype selectivity and enhanced neurite growth in embryonic mouse cortical cells (E15). Neurite outgrowth (red color) was v...
Article
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This survey reports on topics that were presented at the workshop on “Challenges with Rare Earth Elements. The Periodic Table at work for new Science & Technology” hold at the Academia dei Lincei in November 2019. The herein reported materials refer to presentations dealing with studies and applications of rare earth elements (REE) in several areas...
Article
Solid-state NMR experiments reveal that the two isoforms of the beta-amyloid peptide (Aβ(1–40) and Aβ(1–42)) are able to form unique interlaced mixed fibrils.
Article
Problems involving the composition of mixtures are common in chemical practice and are thus part of introductory Chemistry courses at the early undergraduate level. However, they are often perceived by students as a rather obscure matter, which may be due to poor familiarity with algebraic manipulations. Furthermore, to increase the distaste of stu...