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Book ; Online: CLADAG 2021 BOOK OF ABSTRACTS AND SHORT PAPERS

PORZIO, Giovanni Camillo / RAMPICHINI, CARLA / Bocci, Chiara / Bocci, Chiara

13th Scientific Meeting of the Classification and Data Analysis Group - Firenze, September 9-11, 2021

(Proceedings e report)

2021

Series title	Proceedings e report
Keywords	Probability & statistics ; Applied Data Analysis ; Classification Theory ; Data Science ; Statistical Learning ; Statistical Models
Language	0\|e
Size	1 electronic resource (453 pages)
Publisher	Firenze University Press
Publishing place	Florence
Document type	Book ; Online
Note	English ; Open Access
HBZ-ID	HT021609461
ISBN	9788855183413 ; 8855183419
Database	ZB MED Catalogue: Medicine, Health, Nutrition, Environment, Agriculture

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Article ; Online: State of the Art and Uses for the Biopharmaceutics Drug Disposition Classification System (BDDCS): New Additions, Revisions, and Citation References.

Bocci, Giovanni / Oprea, Tudor I / Benet, Leslie Z

The AAPS journal

2022 Volume 24, Issue 2, Page(s) 37

Abstract: The Biopharmaceutics Drug Disposition Classification system (BDDCS) is a four-class approach based on water solubility and extent of metabolism/permeability rate. Based on the BDDCS class to which a drug is assigned, it is possible to predict the role of ...

Abstract	The Biopharmaceutics Drug Disposition Classification system (BDDCS) is a four-class approach based on water solubility and extent of metabolism/permeability rate. Based on the BDDCS class to which a drug is assigned, it is possible to predict the role of metabolic enzymes and transporters on the drug disposition of a new molecular entity (NME) prior to its administration to animals or humans. Here, we report a total of 1475 drugs and active metabolites to which the BDDCS is applied. Of these, 379 are new entries, and 1096 are revisions of former classification studies with the addition of references for the approved maximum dose strength, extent of the systemically available drug excreted unchanged in the urine, and lowest solubility over the pH range 1.0-6.8 when such information is available in the literature. We detail revised class assignments of previously misclassified drugs and the literature analyses to classify new drugs. We review the process of solubility assessment for NMEs prior to drug dosing in humans and approved dose classification, as well as the comparison of Biopharmaceutics Classification System (BCS) versus BDDCS assignment. We detail the uses of BDDCS in predicting, prior to dosing animals or humans, disposition characteristics, potential brain penetration, food effect, and drug-induced liver injury (DILI) potential. This work provides an update on the current status of the BDDCS and its uses in the drug development process.
MeSH term(s)	Animals ; Biopharmaceutics ; Chemical and Drug Induced Liver Injury ; Permeability ; Pharmaceutical Preparations/metabolism ; Solubility
Chemical Substances	Pharmaceutical Preparations
Language	English
Publishing date	2022-02-23
Publishing country	United States
Document type	Journal Article ; Research Support, N.I.H., Extramural ; Research Support, Non-U.S. Gov't ; Review
ISSN	1550-7416
ISSN (online)	1550-7416
DOI	10.1208/s12248-022-00687-0
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Book ; Online: ADCS Preliminary Design For GNB

Bocci, Alessio / Scarpello, Giovanni Mingari

2021

Abstract: This work deals with an ADCS model for a satellite orbiting around Earth. The object is to achieve a preliminary design and perform some analysis on it. To do so, a GNB was selected and main properties are exploited. Previous works of [9], [13], [14], [ ... ...

Abstract	This work deals with an ADCS model for a satellite orbiting around Earth. The object is to achieve a preliminary design and perform some analysis on it. To do so, a GNB was selected and main properties are exploited. Previous works of [9], [13], [14], [15] and [17] were analyzed and a synthesis was obtained; then a suitable control system was designed to satisfy technical requirements. Coding was performed using Matlab and Simulink. Keywords: Attitude Determination, Attitude Control, Nanosatellite, Orbital Perturbations, Quaternion, Two Body Problem, Euler's Equations, Lyapunov Function.
Keywords	Electrical Engineering and Systems Science - Systems and Control
Publishing date	2021-03-02
Publishing country	us
Document type	Book ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article: Glioblastoma and Internal Carotid Artery Calcium Score: A Possible Novel Prognostic Partnership?

Pasqualetti, Francesco / Gabelloni, Michela / Faggioni, Lorenzo / Aquaro, Giovanni Donato / De Vietro, Fabrizio / Mendola, Vincenzo / Spina, Nicola / Frey, Jessica / Montemurro, Nicola / Cantarella, Martina / Caccese, Mario / Gadducci, Giovanni / Giannini, Noemi / Valenti, Silvia / Morganti, Riccardo / Ius, Tamara / Caffo, Maria / Vergaro, Giuseppe / Cosottini, Mirco /

Naccarato, Antonio Giuseppe / Lombardi, Giuseppe / Bocci, Guido / Neri, Emanuele / Paiar, Fabiola

Journal of clinical medicine

2024 Volume 13, Issue 5

Abstract: Purpose: ...

Abstract	Purpose:
Language	English
Publishing date	2024-03-06
Publishing country	Switzerland
Document type	Journal Article
ZDB-ID	2662592-1
ISSN	2077-0383
ISSN	2077-0383
DOI	10.3390/jcm13051512
Database	MEDical Literature Analysis and Retrieval System OnLINE

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Article ; Online: Can BDDCS illuminate targets in drug design?

Bocci, Giovanni / Benet, Leslie Z / Oprea, Tudor I

Drug discovery today

2019 Volume 24, Issue 12, Page(s) 2299–2306

Abstract: The fact that pharmacokinetic (PK) properties of drugs influence their interaction with protein targets is a principle known for decades. The same cannot be said for the opposite, namely that targets influence the PK properties of drugs. Evidence ... ...

Abstract	The fact that pharmacokinetic (PK) properties of drugs influence their interaction with protein targets is a principle known for decades. The same cannot be said for the opposite, namely that targets influence the PK properties of drugs. Evidence confirming this possibility is introduced here for the first time, as we show that certain protein families have a clear preference for drugs with specific PK properties. We investigate this by cross-referencing 'druggable target' annotations for >1000 US Food and Drug Administration (FDA)-approved drugs with their PK profile, as defined by the Biopharmaceutics Drug Disposition Classification System (BDDCS) criteria, and then examine the BDDCS preference for several major target protein families and therapeutic categories. Our findings suggest a novel way to conduct drug discovery by focusing PK profiles at the very early stage of target selection.
MeSH term(s)	Animals ; Biopharmaceutics ; Drug Design ; Drug Discovery/methods ; Humans ; Molecular Targeted Therapy ; Pharmaceutical Preparations/administration & dosage ; Pharmaceutical Preparations/classification ; Pharmacokinetics ; Proteins/metabolism
Chemical Substances	Pharmaceutical Preparations ; Proteins
Language	English
Publishing date	2019-10-01
Publishing country	England
Document type	Journal Article ; Research Support, N.I.H., Extramural ; Review
ZDB-ID	1324988-5
ISSN	1878-5832 ; 1359-6446
ISSN (online)	1878-5832
ISSN	1359-6446
DOI	10.1016/j.drudis.2019.09.021
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Article ; Online: Combining machine learning and quantum mechanics yields more chemically aware molecular descriptors for medicinal chemistry applications.

Tortorella, Sara / Carosati, Emanuele / Sorbi, Giulia / Bocci, Giovanni / Cross, Simon / Cruciani, Gabriele / Storchi, Loriano

Journal of computational chemistry

2021 Volume 42, Issue 29, Page(s) 2068–2078

Abstract: Molecular interaction fields (MIFs), describing molecules in terms of their ability to interact with any chemical entity, are one of the most established and versatile concepts in drug discovery. Improvement of this molecular description is highly ... ...

Abstract	Molecular interaction fields (MIFs), describing molecules in terms of their ability to interact with any chemical entity, are one of the most established and versatile concepts in drug discovery. Improvement of this molecular description is highly desirable for in silico drug discovery and medicinal chemistry applications. In this work, we revised a well-established molecular mechanics' force field and applied a hybrid quantum mechanics and machine learning approach to parametrize the hydrogen-bonding (HB) potentials of small molecules, improving this aspect of the molecular description. Approximately 66,000 molecules were chosen from available drug databases and subjected to density functional theory calculations (DFT). For each atom, the molecular electrostatic potential (EP) was extracted and used to derive new HB energy contributions; this was subsequently combined with a fingerprint-based description of the structural environment via partial least squares modeling, enabling the new potentials to be used for molecules outside of the training set. We demonstrate that parameter prediction for molecules outside of the training set correlates with their DFT-derived EP, and that there is correlation of the new potentials with hydrogen-bond acidity and basicity scales. We show the newly derived MIFs vary in strength for various ring substitution in accordance with chemical intuition. Finally, we report that this derived parameter, when extended to non-HB atoms, can also be used to estimate sites of reaction.
MeSH term(s)	Density Functional Theory ; Hydrogen Bonding ; Machine Learning ; Molecular Structure ; Organic Chemicals/chemistry
Chemical Substances	Organic Chemicals
Language	English
Publishing date	2021-08-19
Publishing country	United States
Document type	Journal Article ; Research Support, Non-U.S. Gov't
ZDB-ID	1479181-X
ISSN	1096-987X ; 0192-8651
ISSN (online)	1096-987X
ISSN	0192-8651
DOI	10.1002/jcc.26737
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Article: Philadelphia chromosome-negative myeloproliferative chronic neoplasms: is clonal hematopoiesis the main determinant of autoimmune and cardio-vascular manifestations?

Fulvio, Giovanni / Baldini, Chiara / Mosca, Marta / di Paolo, Antonello / Bocci, Guido / Palumbo, Giuseppe Alberto / Cacciola, Emma / Migliorini, Paola / Cacciola, Rossella / Galimberti, Sara

Frontiers in medicine

2023 Volume 10, Page(s) 1254868

Abstract: In this article, we reviewed the possible mechanisms linking the clonal hematopoiesis of indeterminate potential (CHIP) to chronic myeloproliferative neoplasms (MPNs), autoimmune diseases (ADs), and cardiovascular diseases (CADs). CHIP is characterized ... ...

Abstract	In this article, we reviewed the possible mechanisms linking the clonal hematopoiesis of indeterminate potential (CHIP) to chronic myeloproliferative neoplasms (MPNs), autoimmune diseases (ADs), and cardiovascular diseases (CADs). CHIP is characterized by the presence of clonal mutations with an allelic frequency >2% in the peripheral blood without dysplasia, overt hematological neoplasms, or abnormalities in blood cell count. The prevalence may reach 20% of elderly healthy individuals and is considered a risk factor for myelodysplastic neoplasms and acute leukemia. In MPNs, CHIP is often associated with mutations such as
Language	English
Publishing date	2023-10-17
Publishing country	Switzerland
Document type	Journal Article ; Review
ZDB-ID	2775999-4
ISSN	2296-858X
ISSN	2296-858X
DOI	10.3389/fmed.2023.1254868
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Article ; Online: GLUT3 inhibitor discovery through in silico ligand screening and in vivo validation in eukaryotic expression systems.

Iancu, Cristina V / Bocci, Giovanni / Ishtikhar, Mohd / Khamrai, Moumita / Oreb, Mislav / Oprea, Tudor I / Choe, Jun-Yong

Scientific reports

2022 Volume 12, Issue 1, Page(s) 1429

Abstract: The passive transport of glucose and related hexoses in human cells is facilitated by members of the glucose transporter family (GLUT, SLC2 gene family). GLUT3 is a high-affinity glucose transporter primarily responsible for glucose entry in neurons. ... ...

Abstract	The passive transport of glucose and related hexoses in human cells is facilitated by members of the glucose transporter family (GLUT, SLC2 gene family). GLUT3 is a high-affinity glucose transporter primarily responsible for glucose entry in neurons. Changes in its expression have been implicated in neurodegenerative diseases and cancer. GLUT3 inhibitors can provide new ways to probe the pathophysiological role of GLUT3 and tackle GLUT3-dependent cancers. Through in silico screening of an ~ 8 million compounds library against the inward- and outward-facing models of GLUT3, we selected ~ 200 ligand candidates. These were tested for in vivo inhibition of GLUT3 expressed in hexose transporter-deficient yeast cells, resulting in six new GLUT3 inhibitors. Examining their specificity for GLUT1-5 revealed that the most potent GLUT3 inhibitor (G3iA, IC
MeSH term(s)	Binding Sites ; Biological Transport/drug effects ; Cell Line, Tumor ; Cell Survival/drug effects ; Drug Discovery ; Glucose Transporter Type 1/antagonists & inhibitors ; Glucose Transporter Type 1/chemistry ; Glucose Transporter Type 1/genetics ; Glucose Transporter Type 1/metabolism ; Glucose Transporter Type 2/antagonists & inhibitors ; Glucose Transporter Type 2/chemistry ; Glucose Transporter Type 2/genetics ; Glucose Transporter Type 2/metabolism ; Glucose Transporter Type 3/antagonists & inhibitors ; Glucose Transporter Type 3/chemistry ; Glucose Transporter Type 3/genetics ; Glucose Transporter Type 3/metabolism ; Glucose Transporter Type 4/antagonists & inhibitors ; Glucose Transporter Type 4/chemistry ; Glucose Transporter Type 4/genetics ; Glucose Transporter Type 4/metabolism ; Glucose Transporter Type 5/antagonists & inhibitors ; Glucose Transporter Type 5/chemistry ; Glucose Transporter Type 5/genetics ; Glucose Transporter Type 5/metabolism ; Heterocyclic Compounds, 3-Ring/chemistry ; Heterocyclic Compounds, 3-Ring/pharmacology ; High-Throughput Screening Assays ; Humans ; Models, Molecular ; Neoplasms/drug therapy ; Protein Binding ; Protein Conformation, alpha-Helical ; Protein Conformation, beta-Strand ; Protein Interaction Domains and Motifs ; Saccharomyces cerevisiae/drug effects ; Saccharomyces cerevisiae/genetics ; Saccharomyces cerevisiae/metabolism ; Saccharomyces cerevisiae Proteins/antagonists & inhibitors ; Saccharomyces cerevisiae Proteins/chemistry ; Saccharomyces cerevisiae Proteins/genetics ; Saccharomyces cerevisiae Proteins/metabolism ; Small Molecule Libraries/chemistry ; Small Molecule Libraries/pharmacology
Chemical Substances	Glucose Transporter Type 1 ; Glucose Transporter Type 2 ; Glucose Transporter Type 3 ; Glucose Transporter Type 4 ; Glucose Transporter Type 5 ; Heterocyclic Compounds, 3-Ring ; Saccharomyces cerevisiae Proteins ; Small Molecule Libraries
Language	English
Publishing date	2022-01-26
Publishing country	England
Document type	Journal Article ; Research Support, N.I.H., Extramural ; Validation Study
ZDB-ID	2615211-3
ISSN	2045-2322 ; 2045-2322
ISSN (online)	2045-2322
ISSN	2045-2322
DOI	10.1038/s41598-022-05383-9
Database	MEDical Literature Analysis and Retrieval System OnLINE

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Article ; Online: ETV7 reduces inflammatory responses in breast cancer cells by repressing the TNFR1/NF-κB axis.

Meškytė, Erna Marija / Pezzè, Laura / Bartolomei, Laura / Forcato, Mattia / Bocci, Irene Adelaide / Bertalot, Giovanni / Barbareschi, Mattia / Oliveira-Ferrer, Leticia / Bisio, Alessandra / Bicciato, Silvio / Baltriukienė, Daiva / Ciribilli, Yari

Cell death & disease

2023 Volume 14, Issue 4, Page(s) 263

Abstract: The transcription factor ETV7 is an oncoprotein that is up-regulated in all breast cancer (BC) types. We have recently demonstrated that ETV7 promoted breast cancer progression by increasing cancer cell proliferation and stemness and was also involved in ...

Abstract	The transcription factor ETV7 is an oncoprotein that is up-regulated in all breast cancer (BC) types. We have recently demonstrated that ETV7 promoted breast cancer progression by increasing cancer cell proliferation and stemness and was also involved in the development of chemo- and radio-resistance. However, the roles of ETV7 in breast cancer inflammation have yet to be studied. Gene ontology analysis previously performed on BC cells stably over-expressing ETV7 demonstrated that ETV7 was involved in the suppression of innate immune and inflammatory responses. To better decipher the involvement of ETV7 in these signaling pathways, in this study, we identified TNFRSF1A, encoding for the main receptor of TNF-α, TNFR1, as one of the genes down-regulated by ETV7. We demonstrated that ETV7 directly binds to the intron I of this gene, and we showed that the ETV7-mediated down-regulation of TNFRSF1A reduced the activation of NF-κB signaling. Furthermore, in this study, we unveiled a potential crosstalk between ETV7 and STAT3, another master regulator of inflammation. While it is known that STAT3 directly up-regulates the expression of TNFRSF1A, here we demonstrated that ETV7 reduces the ability of STAT3 to bind to the TNFRSF1A gene via a competitive mechanism, recruiting repressive chromatin remodelers, which results in the repression of its transcription. The inverse correlation between ETV7 and TNFRSF1A was confirmed also in different cohorts of BC patients. These results suggest that ETV7 can reduce the inflammatory responses in breast cancer through the down-regulation of TNFRSF1A.
MeSH term(s)	Humans ; Female ; NF-kappa B/metabolism ; Receptors, Tumor Necrosis Factor, Type I/genetics ; Breast Neoplasms/genetics ; Signal Transduction ; Inflammation ; Proto-Oncogene Proteins c-ets/metabolism
Chemical Substances	NF-kappa B ; Receptors, Tumor Necrosis Factor, Type I ; ETV7 protein, human ; Proto-Oncogene Proteins c-ets
Language	English
Publishing date	2023-04-12
Publishing country	England
Document type	Journal Article ; Research Support, Non-U.S. Gov't
ZDB-ID	2541626-1
ISSN	2041-4889 ; 2041-4889
ISSN (online)	2041-4889
ISSN	2041-4889
DOI	10.1038/s41419-023-05718-y
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Article: COVID-19 pandemic in the intensive care unit: Psychological implications and interventions, a systematic review.

Monti, Laura / Marconi, Elisa / Bocci, Maria Grazia / Kotzalidis, Georgios Demetrios / Mazza, Marianna / Galliani, Carolina / Tranquilli, Sara / Vento, Giovanni / Conti, Giorgio / Sani, Gabriele / Antonelli, Massimo / Chieffo, Daniela Pia Rosaria

World journal of psychiatry

2023 Volume 13, Issue 4, Page(s) 191–217

Abstract: Background: The coronavirus disease 2019 (COVID-19) pandemic produced changes in intensive care units (ICUs) in patient care and health organizations. The pandemic event increased patients' risk of developing psychological symptoms during and after ... ...

Abstract	Background: The coronavirus disease 2019 (COVID-19) pandemic produced changes in intensive care units (ICUs) in patient care and health organizations. The pandemic event increased patients' risk of developing psychological symptoms during and after hospitalisation. These consequences also affected those family members who could not access the hospital. In addition, the initial lack of knowledge about the virus and its management, the climate of fear and uncertainty, the increased workload and the risk of becoming infected and being contagious, had a strong impact on healthcare staff and organizations. This highlighted the importance of interventions aimed at providing psychological support to ICUs, involving patients, their relatives, and the staff; this might involve the reorganisation of the daily routine and rearrangement of ICU staff duties. Aim: To conduct a systematic review of psychological issues in ICUs during the COVID-19 pandemic involving patients, their relatives, and ICU staff. Methods: We investigated the PubMed and the ClinicalTrials.gov databases and found 65 eligible articles, upon which we commented. Results: Our results point to increased perceived stress and psychological distress in staff, patients and their relatives and increased worry for being infected with severe acute respiratory syndrome coronavirus-2 in patients and relatives. Furthermore, promising results were obtained for some psychological programmes aiming at improving psychological measures in all ICU categories. Conclusion: As the pandemic limited direct inter-individual interactions, the role of interventions using digital tools and virtual reality is becoming increasingly important. All considered, our results indicate an essential role for psychologists in ICUs.
Language	English
Publishing date	2023-04-19
Publishing country	United States
Document type	Journal Article
ISSN	2220-3206
ISSN	2220-3206
DOI	10.5498/wjp.v13.i4.191
Database	MEDical Literature Analysis and Retrieval System OnLINE

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