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List of works by Giuseppina De Simone

(In)organic anions as carbonic anhydrase inhibitors ⬇️

scientific article published on December 1, 2011

2-Mercaptobenzoxazoles: a class of carbonic anhydrase inhibitors with a novel binding mode to the enzyme active site

scientific article published on 23 June 2020

2-substituted estradiol bis-sulfamates, multitargeted antitumor agents: synthesis, in vitro SAR, protein crystallography, and in vivo activity

scientific article

A Combined Crystallographic and Theoretical Study Explains the Capability of Carboxylic Acids to Adopt Multiple Binding Modes in the Active Site of Carbonic Anhydrases

scientific article

A Combined in Silico and Structural Study Opens New Perspectives on Aliphatic Sulfonamides, a Still Poorly Investigated Class of CA Inhibitors

A Novel Inhibitor of Carbonic Anhydrases Prevents Hypoxia-Induced TNBC Cell Plasticity

scientific article published on 09 November 2020

A novel member of the protein disulfide oxidoreductase family from Aeropyrum pernix K1: structure, function and electrostatics

scientific article published on 28 July 2006

A substrate-induced switch in the reaction mechanism of a thermophilic esterase: kinetic evidences and structural basis

scientific article

Advances in the Inhibitory and Structural Investigations on Carbonic Anhydrase Isozymes XIII and XV

An Integrated Structural and Computational Study of the Thermostability of Two Thioredoxin Mutants from Alicyclobacillus acidocaldarius

scientific article

Anticancer carbonic anhydrase inhibitors: a patent review (2008 - 2013).

scientific article published on 15 May 2013

Anticancer steroid sulfatase inhibitors: synthesis of a potent fluorinated second-generation agent, in vitro and in vivo activities, molecular modeling, and protein crystallography

scientific article

Antiobesity carbonic anhydrase inhibitors

scientific article published on January 2007

Are Carbonic Anhydrases Suitable Targets to Fight Protozoan Parasitic Diseases?

scientific article published on 26 March 2018

Are carbonic anhydrase inhibitors suitable for obtaining antiobesity drugs?

scientific article published on January 2008

Benzoxaborole as a new chemotype for carbonic anhydrase inhibition

scientific article

Benzyl alcohol inhibits carbonic anhydrases by anchoring to the zinc coordinated water molecule

scientific article published in 2021

Biochemical and Structural Insights into Carbonic Anhydrase XII/Fab6A10 Complex

scientific article published on 01 November 2019

Biochemical and Structural Insights into the Winged Helix Domain of P150, the Largest Subunit of the Chromatin Assembly Factor 1

scientific article published in 2022

Biochemical and structural characterisation of a protozoan beta-carbonic anhydrase from Trichomonas vaginalis

scientific article published on 01 December 2020

Biochemical characterization of CA IX, one of the most active carbonic anhydrase isozymes.

scientific article

Biochemical characterization of the chloroplastic β-carbonic anhydrase from Flaveria bidentis (L.) "Kuntze".

scientific article published on 29 July 2013

Biochemical, biophysical and molecular dynamics studies on the proteoglycan-like domain of carbonic anhydrase IX.

scientific article published on 21 March 2018

C68 from the Sulfolobus islandicus plasmid-virus pSSVx is a novel member of the AbrB-like transcription factor family

scientific article

CDCA1 From Thalassiosira weissflogii as Representative Member of ζ-Class CAs: General Features and Biotechnological Applications

Cadmium-containing carbonic anhydrase CDCA1 in marine diatom Thalassiosira weissflogii

scientific article

Carbonic Anhydrase II as Target for Drug Design

Carbonic Anhydrase Inhibitors Targeting Metabolism and Tumor Microenvironment

scientific article published on 14 October 2020

Carbonic Anhydrase Inhibitors: Hypoxia-Activatable Sulfonamides Incorporating Disulfide Bonds that Target the Tumor-Associated Isoform IX†

scientific article published on 01 September 2006

Carbonic Anhydrase Inhibitors: X-ray and Molecular Modeling Study for the Interaction of a Fluorescent Antitumor Sulfonamide with Isozyme II and IX

article

Carbonic Anhydrase VII

Carbonic Anhydrases: An Overview

article published in 2015

Carbonic anhydrase IX as a target for designing novel anticancer drugs.

scientific article published on January 2012

Carbonic anhydrase IX: Biochemical and crystallographic characterization of a novel antitumor target

scientific article published on 11 August 2009

Carbonic anhydrase VII is S-glutathionylated without loss of catalytic activity and affinity for sulfonamide inhibitors

scientific article published on 05 January 2012

Carbonic anhydrase inhibitors as emerging drugs for the treatment of obesity

scientific article published on 01 June 2008

Carbonic anhydrase inhibitors. Comparison of aliphatic sulfamate/bis-sulfamate adducts with isozymes II and IX as a platform for designing tight-binding, more isoform-selective inhibitors

scientific article

Carbonic anhydrase inhibitors. Zonisamide is an effective inhibitor of the cytosolic isozyme II and mitochondrial isozyme V: solution and X-ray crystallographic studies.

scientific article

Carbonic anhydrase inhibitors: Valdecoxib binds to a different active site region of the human isoform II as compared to the structurally related cyclooxygenase II "selective" inhibitor celecoxib

scientific article

Carbonic anhydrase inhibitors: X-ray crystal structure of a benzenesulfonamide strong CA II and CA IX inhibitor bearing a pentafluorophenylaminothioureido tail in complex with isozyme II.

scientific article

Carbonic anhydrase inhibitors: X-ray crystallographic studies for the binding of 5-amino-1,3,4-thiadiazole-2-sulfonamide and 5-(4-amino-3-chloro-5-fluorophenylsulfonamido)-1,3,4-thiadiazole-2-sulfonamide to human isoform II

scientific article published on 26 September 2006

Carbonic anhydrase inhibitors: X-ray crystallographic studies for the binding of N-substituted benzenesulfonamides to human isoform II

scientific article

Carbonic anhydrase inhibitors: binding of an antiglaucoma glycosyl-sulfanilamide derivative to human isoform II and its consequences for the drug design of enzyme inhibitors incorporating sugar moieties

scientific article

Carbonic anhydrase inhibitors: binding of indanesulfonamides to the human isoform II

scientific article

Carbonic anhydrase inhibitors: bioreductive nitro-containing sulfonamides with selectivity for targeting the tumor associated isoforms IX and XII

scientific article

Carbonic anhydrase inhibitors: crystallographic and solution binding studies for the interaction of a boron-containing aromatic sulfamide with mammalian isoforms I-XV

scientific article

Carbonic anhydrase inhibitors: inhibition of human, bacterial, and archaeal isozymes with benzene-1,3-disulfonamides--solution and crystallographic studies

scientific article

Carbonic anhydrase inhibitors: stacking with Phe131 determines active site binding region of inhibitors as exemplified by the X-ray crystal structure of a membrane-impermeant antitumor sulfonamide complexed with isozyme II.

scientific article published in September 2005

Carbonic anhydrase inhibitors: the X-ray crystal structure of ethoxzolamide complexed to human isoform II reveals the importance of thr200 and gln92 for obtaining tight-binding inhibitors

scientific article

Catechols: a new class of carbonic anhydrase inhibitors

scientific article published on 01 October 2020

Characterization of Carbonic Anhydrase IX Interactome Reveals Proteins Assisting Its Nuclear Localization in Hypoxic Cells

scientific article published on 12 December 2012

Cloning, expression and purification of the complete domain of the η-carbonic anhydrase from Plasmodium falciparum

scientific article published on 15 August 2016

Conformational studies of heterochiral peptides with diastereoisomeric residues: Crystal and molecular structures of linear dipeptides derived from leucine, isoleucine, and allo-isoleucine

article

Crystal structure of an S-formylglutathione hydrolase from Pseudoalteromonas haloplanktis TAC125

scientific article

Crystal structure of human carbonic anhydrase XIII and its complex with the inhibitor acetazolamide

scientific article

Crystal structure of the C183S/C217S mutant of human CA VII in complex with acetazolamide

scientific article

Crystal structure of the catalytic domain of the tumor-associated human carbonic anhydrase IX

scientific article

Crystal structure of the human carbonic anhydrase II adduct with 1-(4-sulfamoylphenyl-ethyl)-2,4,6-triphenylpyridinium perchlorate, a membrane-impermeant, isoform selective inhibitor.

scientific article published in December 2018

Crystal structure of the most catalytically effective carbonic anhydrase enzyme known, SazCA from the thermophilic bacterium Sulfurihydrogenibium azorense

scientific article

Crystallization and preliminary X-ray diffraction studies of Aes acetyl-esterase from Escherichia coli

scientific article

Crystallization and preliminary X-ray diffraction studies of a D-lysine-based chiral PNA-DNA duplex

scientific article published on 21 February 2002

Crystallization and preliminary X-ray diffraction studies of a protein disulfide oxidoreductase from Aeropyrum pernix K1

scientific article published on March 2005

Crystallization and preliminary X-ray diffraction studies of a protein disulfide oxidoreductase from Aquifex aeolicus

scientific article published on 20 October 2004

Crystallization and preliminary X-ray diffraction studies of the carboxylesterase EST2 from Alicyclobacillus acidocaldarius

scientific article published in July 1999

Design of weakly basic thrombin inhibitors incorporating novel P1 binding functions: molecular and X-ray crystallographic studies

scientific article

Design, synthesis and characterization of a peptide able to bind proteins of the KCTD family: implications for KCTD-cullin 3 recognition

scientific article published on 24 March 2011

Development of potent carbonic anhydrase inhibitors incorporating both sulfonamide and sulfamide groups

scientific article

Disclosing the Interaction of Carbonic Anhydrase IX with Cullin-Associated NEDD8-Dissociated Protein 1 by Molecular Modeling and Integrated Binding Measurements

scientific article published on 7 April 2017

Discovery of 1,1'-Biphenyl-4-sulfonamides as a New Class of Potent and Selective Carbonic Anhydrase XIV Inhibitors

scientific article

Dithiocarbamates are strong inhibitors of the beta-class fungal carbonic anhydrases from Cryptococcus neoformans, Candida albicans and Candida glabrata

scientific article published on 11 December 2011

Drug Design of Antiobesity Carbonic Anhydrase Inhibitors

Drug design studies of the novel antitumor targets carbonic anhydrase IX and XII.

scientific article published on January 2010

Editorial (Thematic Issue: Bacterial Metallo-Enzymes as Drug Targets).

scientific article published in January 2016

Editorial [ Hot Topic-II: Zinc Metallo-Enzymes as Target for Drug Design (Guest Editor: Giuseppina De Simone )] ⬇️

scientific article published on 01 January 2012

Exploiting the hydrophobic and hydrophilic binding sites for designing carbonic anhydrase inhibitors

scientific article published on 30 April 2013

Exploration of the residues modulating the catalytic features of human carbonic anhydrase XIII by a site-specific mutagenesis approach

scientific article published on 01 December 2019

Exploring structural properties of potent human carbonic anhydrase inhibitors bearing a 4-(cycloalkylamino-1-carbonyl)benzenesulfonamide moiety

scientific article published on 01 December 2018

Exploring the catalytic mechanism of the first dimeric Bcp: Functional, structural and docking analyses of Bcp4 from Sulfolobus solfataricus

article by Danila Limauro et al published October 2010 in Biochimie

Faox enzymes inhibited Maillard reaction development during storage both in protein glucose model system and low lactose UHT milk

scientific article

Functional and structural features of the oxyanion hole in a thermophilic esterase from Alicyclobacillus acidocaldarius

scientific article

High GADA titer increases the risk of insulin requirement in LADA patients: a 7-year follow-up (NIRAD study 7).

scientific article published on 11 September 2014

Histone deacetylase and Cullin3-REN(KCTD11) ubiquitin ligase interplay regulates Hedgehog signalling through Gli acetylation

scientific article

Human Carbonic Anhydrases: Catalytic Properties, Structural Features, and Tissue Distribution

Human carbonic anhydrase VII protects cells from oxidative damage.

scientific article published in October 2013

Human carbonic anhydrases and post-translational modifications: a hidden world possibly affecting protein properties and functions

scientific article published on 01 December 2020

Hydrophobic substituents of the phenylmethylsulfamide moiety can be used for the development of new selective carbonic anhydrase inhibitors

scientific article published on 2 September 2014

Hydroxamate represents a versatile zinc binding group for the development of new carbonic anhydrase inhibitors

scientific article

Hydroxylamine-O-sulfonamide is a versatile lead compound for the development of carbonic anhydrase inhibitors.

scientific article published on July 2015

Hypoxia-targeting carbonic anhydrase IX inhibitors by a new series of nitroimidazole-sulfonamides/sulfamides/sulfamates

scientific article

Inhibition of Bone Marrow-Mesenchymal Stem Cell-Induced Carbonic Anhydrase IX Potentiates Chemotherapy Efficacy in Triple-Negative Breast Cancer Cells

Inhibition of carbonic anhydrase IX targets primary tumors, metastases, and cancer stem cells: Three for the price of one

scientific article published on 10 April 2018

Inhibition of carbonic anhydrases IX/XII by SLC-0111 boosts cisplatin effects in hampering head and neck squamous carcinoma cell growth and invasion

scientific article published on 02 April 2022

Inhibition of carbonic anhydrases by a substrate analog: benzyl carbamate directly coordinates the catalytic zinc ion mimicking bicarbonate binding

scientific article published on 01 September 2018

Inhibition of the R1 fragment of the cadmium-containing zeta-class carbonic anhydrase from the diatom Thalassiosira weissflogii with anions.

scientific article published on July 2010

Inhibition of the newly discovered β‑carbonic anhydrase from the protozoan pathogen Trichomonas vaginalis with inorganic anions and small molecules

scientific article published on 07 October 2020

Inhibition of the β-carbonic anhydrase from the protozoan pathogen <i>Trichomonas vaginalis</i> with sulphonamides

scientific article published on 01 December 2021

Insights into peptide nucleic acid (PNA) structural features: The crystal structure of a D-lysine-based chiral PNA-DNA duplex

scientific article

Insights into the binding mode of sulphamates and sulphamides to hCA II: crystallographic studies and binding free energy calculations

scientific article published in December 2017

Insights into the catalytic mechanism of the Bcp family: functional and structural analysis of Bcp1 from Sulfolobus solfataricus

scientific article

Insights into the role of reactive sulfhydryl groups of Carbonic Anhydrase III and VII during oxidative damage

scientific article published on 21 October 2016

Insights on a new PDI-like family: structural and functional analysis of a protein disulfide oxidoreductase from the bacterium Aquifex aeolicus

scientific article

Interaction Studies between Carbonic Anhydrase and a Sulfonamide Inhibitor by Experimental and Theoretical Approaches

Intrinsically disordered features of carbonic anhydrase IX proteoglycan-like domain

scientific article published on 17 November 2020

Investigations of the esterase, phosphatase, and sulfatase activities of the cytosolic mammalian carbonic anhydrase isoforms I, II, and XIII with 4-nitrophenyl esters as substrates

scientific article

Kinetic and X-ray crystallographic investigations of substituted 2-thio-6-oxo-1,6-dihydropyrimidine-benzenesulfonamides acting as carbonic anhydrase inhibitors

scientific article

Kinetic and anion inhibition studies of a β-carbonic anhydrase (FbiCA 1) from the C4 plant Flaveria bidentis

scientific article published on 30 January 2013

L-Histidinol Dehydrogenase as a New Target for Old Diseases.

scientific article published on 13 April 2016

Looking toward the Rim of the Active Site Cavity of Druggable Human Carbonic Anhydrase Isoforms

scientific article published on 04 March 2020

Metal ion substitution in the catalytic site greatly affects the binding of sulfhydryl-containing compounds to leucyl aminopeptidase.

scientific article published in March 2006

Molecular modeling study for the binding of zonisamide and topiramate to the human mitochondrial carbonic anhydrase isoform VA.

scientific article published on 30 March 2007

Multiple binding modes of inhibitors to carbonic anhydrases: how to design specific drugs targeting 15 different isoforms?

scientific article published on 18 May 2012

Multiple catalytically active thioredoxin folds: a winning strategy for many functions

scientific article published on 13 July 2010

Out of the active site binding pocket for carbonic anhydrase inhibitors

scientific article

Phenyl(thio)phosphon(amid)ate Benzenesulfonamides as Potent and Selective Inhibitors of Human Carbonic Anhydrases II and VII Counteract Allodynia in a Mouse Model of Oxaliplatin-Induced Neuropathy

scientific article published on 04 May 2020

Post-translational modifications in tumor-associated carbonic anhydrases

Preface

Probing Molecular Interactions between Human Carbonic Anhydrases (hCAs) and a Novel Class of Benzenesulfonamides.

scientific article published on 28 April 2017

Probing the reactivity of nucleophile residues in human 2,3-diphosphoglycerate/deoxy-hemoglobin complex by aspecific chemical modifications

scientific article published on 01 June 1999

Protective Role of Carbonic Anhydrases III and VII in Cellular Defense Mechanisms upon Redox Unbalance

scientific article published on 05 August 2018

Recent Advances in the Development of New Therapeutic Tools Against Major Parasitic Diseases

scientific article published on 01 January 2018

Recent advances in research on the most novel carbonic anhydrases, CA XIII and XV.

scientific article published on January 2008

Recent advances in structural studies of the carbonic anhydrase family: the crystal structure of human CA IX and CA XIII.

scientific article published on January 2010

Structural analysis of BldR from Sulfolobus solfataricus provides insights into the molecular basis of transcriptional activation in Archaea by MarR family proteins

scientific article

Structural and inhibition insights into carbonic anhydrase CDCA1 from the marine diatom Thalassiosira weissflogii

scientific article

Structural basis for the rational design of new anti-Brucella agents: the crystal structure of the C366S mutant of L-histidinol dehydrogenase from Brucella suis

scientific article

Structure-activity relationships of C-17 cyano-substituted estratrienes as anticancer agents

scientific article

Sulfolobus solfataricus thiol redox puzzle: characterization of an atypical protein disulfide oxidoreductase

scientific article

Sultam based Carbonic Anhydrase VII inhibitors for the management of neuropathic pain

Targeted treatment of anaerobic cancer. Patent evaluation of US2016279084 and US2017056350

scientific article published on 17 December 2018

The Amazing World of IDPs in Human Diseases

scientific article published in 2021

The Amazing World of IDPs in Human Diseases II

scientific article published in 2022

The Crystal Structure of a hCA VII Variant Provides Insights into the Molecular Determinants Responsible for Its Catalytic Behavior

scientific article published on 24 May 2018

The anticonvulsant sulfamide JNJ-26990990 and its S,S-dioxide analog strongly inhibit carbonic anhydrases: solution and X-ray crystallographic studies

scientific article

The crystal structure of an EST2 mutant unveils structural insights on the H group of the carboxylesterase/lipase family.

scientific article published in October 2004

The crystal structures of 2-(4-benzhydrylpiperazin-1-yl)- N -(4-sulfamoylphenyl)acetamide in complex with human carbonic anhydrase II and VII provide insights into selective CA inhibitor development

The first example of a significant active site conformational rearrangement in a carbonic anhydrase-inhibitor adduct: the carbonic anhydrase I-topiramate complex

scientific article

The proteoglycan region of the tumor-associated carbonic anhydrase isoform IX acts as anintrinsic buffer optimizing CO2 hydration at acidic pH values characteristic of solid tumors

scientific article published on 31 August 2009

The structural comparison between membrane-associated human carbonic anhydrases provides insights into drug design of selective inhibitors

scientific article

The zinc coordination pattern in the η-carbonic anhydrase from Plasmodium falciparum is different from all other carbonic anhydrase genetic families

scientific article published on 28 February 2015

Thermal-stable carbonic anhydrases: a structural overview.

scientific article published on January 2014

Thermostable Carbonic Anhydrases in Biotechnological Applications

scientific article

Which carbonic anhydrases are targeted by the antiepileptic sulfonamides and sulfamates?

scientific article published in September 2009

X-Ray Crystallography of Carbonic Anhydrase Inhibitors and Its Importance in Drug Design

X-ray crystallographic and kinetic investigations of 6-sulfamoyl-saccharin as a carbonic anhydrase inhibitor

scientific article

X-ray structure of the first `extremo-α-carbonic anhydrase', a dimeric enzyme from the thermophilic bacterium Sulfurihydrogenibium yellowstonense YO3AOP1

scientific article

Zeta-carbonic anhydrases show CS<sub>2</sub> hydrolase activity: A new metabolic carbon acquisition pathway in diatoms?

scientific article published on 05 June 2021

α-CAs from Photosynthetic Organisms

scientific article published in 2022

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