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View article: Discovery of First-in-Class Carbonic Anhydrase/Histone Deacetylase Dual Inhibitors with Antiproliferative Activity in Cancer Cells
Discovery of First-in-Class Carbonic Anhydrase/Histone Deacetylase Dual Inhibitors with Antiproliferative Activity in Cancer Cells Open
This study reports in vitro evidence supporting a new class of compounds capable of independently targeting the tumor-associated human (h) carbonic anhydrase (CA; EC 4.2.1.1) and histone deacetylase (HDAC; EC 3.5.1.98) isoforms as f…
View article: Repurposing Drug Metabolites into Dual β-Adrenergic Receptor–Carbonic Anhydrase Modulators as Potential Tools for Ocular Disorders
Repurposing Drug Metabolites into Dual β-Adrenergic Receptor–Carbonic Anhydrase Modulators as Potential Tools for Ocular Disorders Open
We report the regioselective chemical derivatization of (R)-2-((4-aminophenethyl)amino)-1-phenylethan-1-ol, the primary metabolite of the β3-Adrenergic Receptor (β3-AR) agonist mirabegron, with prototypical Car…
View article: An ureido-substituted benzenesulfonamide carbonic anhydrase inhibitor exerts a potent antitumor effect in vitro and in vivo
An ureido-substituted benzenesulfonamide carbonic anhydrase inhibitor exerts a potent antitumor effect in vitro and in vivo Open
Carbonic anhydrase IX (CA IX) is a tumor-specific metallo-enzyme upregulated during hypoxic conditions and implicated in several pathophysiological processes where tissue pH regulation is required such as cancer, cell invasion, metastatic …
View article: A Machine Learning Platform for Isoform-Specific Identification and Profiling of Human Carbonic Anhydrase Inhibitors
A Machine Learning Platform for Isoform-Specific Identification and Profiling of Human Carbonic Anhydrase Inhibitors Open
Background/Objectives: Human carbonic anhydrases (hCAs) are metalloenzymes involved in essential physiological processes, and their selective inhibition holds therapeutic potential across a wide range of disorders. However, the high degree…
View article: Design and Synthesis of Ketoconazole Derivatives as Innovative Anti‐Infective Agents
Design and Synthesis of Ketoconazole Derivatives as Innovative Anti‐Infective Agents Open
A novel series of compounds was designed and synthesized by combining the distal piperazine nitrogen of the antifungal ketoconazole (KTZ) with primary arylsulfonamides. The aim of this study is to present the basis for a new generation of …
View article: Development of a New AMBER Force Field for Cysteine and Histidine Cadmium‐Binding Proteins and Its Validation Through QM/MM MD Simulations
Development of a New AMBER Force Field for Cysteine and Histidine Cadmium‐Binding Proteins and Its Validation Through QM/MM MD Simulations Open
We developed and validated a novel force field in the context of the AMBER parameterization for the simulation of cadmium(II)‐binding proteins. The proposed force field takes into account the polarization effect produced by the central ion…
View article: Hitting Two Birds With One Stone: Dual Modulation of Brain Carbonic Anhydrases and Histone Deacetylases Boosts Memory Consolidation
Hitting Two Birds With One Stone: Dual Modulation of Brain Carbonic Anhydrases and Histone Deacetylases Boosts Memory Consolidation Open
Cognitive impairments, characterized by deficits in one or more cognitive domains, are common in several pathological conditions but remain inadequately addressed by available pharmacological treatments. Given the complexity and multifacet…
View article: Unraveling the Potential of Amino-, Acylamino-, and Ureido-Substituted 3<i>H</i>-1,2-Benzoxaphosphepine 2-Oxides toward Nanomolar Inhibitors of Tumor-Associated Carbonic Anhydrases IX and XII
Unraveling the Potential of Amino-, Acylamino-, and Ureido-Substituted 3<i>H</i>-1,2-Benzoxaphosphepine 2-Oxides toward Nanomolar Inhibitors of Tumor-Associated Carbonic Anhydrases IX and XII Open
3H-1,2-Benzoxaphosphepine 2-oxides were recently identified as a novel class of carbonic anhydrase (CA) inhibitors. In this study, which aims to broaden the chemical space around this scaffold and improve inhibition potency against …
View article: Discover the Power of Lithospermic Acid as Human Carbonic Anhydrase VA and Pancreatic Lipase Inhibitor Through In Silico and In Vitro Studies
Discover the Power of Lithospermic Acid as Human Carbonic Anhydrase VA and Pancreatic Lipase Inhibitor Through In Silico and In Vitro Studies Open
Obesity remains a significant global health concern, with limited pharmacological options that balance efficacy and safety. In this study, we identified lithospermic acid (LTS0059529) from Salvia miltiorrhiza as a potential dual inhibitor …
View article: O-derivatization of natural tropolone and β-thujaplicin leading to effective inhibitors of human carbonic anhydrases IX and XII
O-derivatization of natural tropolone and β-thujaplicin leading to effective inhibitors of human carbonic anhydrases IX and XII Open
Herein we report the chemical derivatization of the naturally occurring Tropolone (TRP) and its related compound β-Thujaplicin (β-TJP) as well as their in vitro assessment for inhibition of the physio/pathologically relevant hCAs isoforms …
View article: Comparative efficacy of selenoureido carbonic anhydrase inhibitors and azole antifungal drugs against clinical isolates of <i>Malassezia pachydermatis</i>
Comparative efficacy of selenoureido carbonic anhydrase inhibitors and azole antifungal drugs against clinical isolates of <i>Malassezia pachydermatis</i> Open
Background Malassezia pachydermatis (MP) is implicated in severe dermatitis and otitis externa (OE) of companion animals and recently gained attention for its increasing resistance to azole compounds. For this reason, developing novel ther…
View article: Dual inhibition of carbonic anhydrases VA and VII by silychristin and isosilybin A from <i>Silybum marianum</i>: A potential antiobesity strategy
Dual inhibition of carbonic anhydrases VA and VII by silychristin and isosilybin A from <i>Silybum marianum</i>: A potential antiobesity strategy Open
Obesity is a global health crisis linked to chronic diseases like cardiovascular disease and type 2 diabetes. Its prevalence, even in low‐income countries, highlights the failure of traditional interventions. Safer pharmacological treatmen…
View article: In Vitro CO-Releasing and Antioxidant Properties of Sulfonamide-Based CAI-CORMs in a H2O2-Stimulated Human Achilles Tendon-Derived Cell Model
In Vitro CO-Releasing and Antioxidant Properties of Sulfonamide-Based CAI-CORMs in a H2O2-Stimulated Human Achilles Tendon-Derived Cell Model Open
Tendinopathy is often described as a complex and multifactorial condition which affects tendons. Tendon disorders are marked by a reduction in mechanical function, accompanied by pain and swelling. At the molecular level, tendinopathy lead…
View article: X-ray crystallographic and kinetic studies of biguanide containing aryl sulfonamides as carbonic anhydrase inhibitors
X-ray crystallographic and kinetic studies of biguanide containing aryl sulfonamides as carbonic anhydrase inhibitors Open
Dual-targeting carbonic anhydrase (CA) inhibitors bearing the biguanide group of metformin showed good selectivity against the cancer related CA IX and XII. The X-ray structures of two selected inhibitor complexes with hCA II and XII were …
View article: Design, Anticancer Activity, and Mechanistic Evaluation of a Novel Class of Selective Human Carbonic Anhydrase IX Inhibitors Featuring a Trifluorodihydroxypropanone Pharmacophore
Design, Anticancer Activity, and Mechanistic Evaluation of a Novel Class of Selective Human Carbonic Anhydrase IX Inhibitors Featuring a Trifluorodihydroxypropanone Pharmacophore Open
View article: Hitting Two Birds with One Stone: Dual Modulation of Brain Carbonic Anhydrases and Histone Deacetylases Boosts Memory Consolidation
Hitting Two Birds with One Stone: Dual Modulation of Brain Carbonic Anhydrases and Histone Deacetylases Boosts Memory Consolidation Open
View article: Pegylation approach applied to erlotinib–carbonic anhydrase inhibitors hybrids towards anticancer agents
Pegylation approach applied to erlotinib–carbonic anhydrase inhibitors hybrids towards anticancer agents Open
Herein we report a first study on single molecular entities bearing both epidermal growth factor receptor (EGFR) and carbonic anhydrase (CA) inhibiting moieties as new tools for the management of hypoxic cancers.
View article: The carbonic anhydrase enzymes as new targets for the management of neglected tropical diseases
The carbonic anhydrase enzymes as new targets for the management of neglected tropical diseases Open
Diseases caused by protozoan parasites represent a huge challenge to global health care, due to the lack of selective and efficient treatments for the management and spreading of such complex pathologies. The protozoans Trypanosoma cruzi (…
View article: Carbon Monoxide Release from Aryl-Propargyl Dicobalt(0)Hexacarbonyl Derivatives: A Computational and Experimental Study
Carbon Monoxide Release from Aryl-Propargyl Dicobalt(0)Hexacarbonyl Derivatives: A Computational and Experimental Study Open
In the present study, we focus on dinuclear cobalt-based CO-RMs with the aim of elucidating their CO release mechanism, as well as to understand how structural changes targeted to modify the electronic properties of these compounds can mod…
View article: Superacid-Synthesized Fluorinated Diamines Act as Selective hCA IV Inhibitors
Superacid-Synthesized Fluorinated Diamines Act as Selective hCA IV Inhibitors Open
Carbonic anhydrase (CA) IV is a membrane-bound enzyme involved in important physio-pathological processes, such as excitation-contraction coupling in heart muscle, central nervous system (CNS) extracellular buffering, and mediation of infl…
View article: Lasamide Containing Sulfonylpiperazines as Effective Agents for the Management of Glaucoma Associated Symptoms
Lasamide Containing Sulfonylpiperazines as Effective Agents for the Management of Glaucoma Associated Symptoms Open
A series of 2,4‐dichloro‐5‐{[4‐(phenylsulfonyl)piperazin‐1‐yl]carbonyl}benzenesulfonamides were designed and synthesized through amidation of Lasamide 1 with substituted piperazines. The newly obtained compounds demonstrated remarkable inh…
View article: A cheminformatics and network pharmacology approach to elucidate the mechanism of action of Mycobacterium tuberculosis γ-carbonic anhydrase inhibitors
A cheminformatics and network pharmacology approach to elucidate the mechanism of action of Mycobacterium tuberculosis γ-carbonic anhydrase inhibitors Open
Background Mycobacterium tuberculosis (Mtb) carbonic anhydrases (CAs) are critical enzymes that regulate pH by converting CO 2 to HCO 3 − , essential for Mtb’s survival in acidic environments. Inhibiting γ-CAs presents a potential target f…
View article: Cyclization of acyl thiosemicarbazides led to new <i>Helicobacter pylori</i> α‐carbonic anhydrase inhibitors
Cyclization of acyl thiosemicarbazides led to new <i>Helicobacter pylori</i> α‐carbonic anhydrase inhibitors Open
The eradication of Helicobacter pylori , the etiologic agent of gastric ulcer and adenocarcinoma, is a big concern in clinics due to the increasing drug resistance phenomena and the limited number of efficacious treatment options. The expl…
View article: Physiological modeling of the metaverse of the Mycobacterium tuberculosis β-CA inhibition mechanism
Physiological modeling of the metaverse of the Mycobacterium tuberculosis β-CA inhibition mechanism Open
Tuberculosis (TB) is an infectious disease that primarily affects the lungs of humans and accounts for Mycobacterium tuberculosis (Mtb) bacteria as the etiologic agent. In this study, we introduce a computational framework designed to iden…
View article: A data and knowledge-driven integrated modeling approach to organ-specific Tuberculosis subtype discovery: A one health paradigm
A data and knowledge-driven integrated modeling approach to organ-specific Tuberculosis subtype discovery: A one health paradigm Open
Tuberculosis (TB) is caused by the bacterium Mycobacterium tuberculosis (Mtb) and is globally known for its high mortality rate due to its active pathogenic properties, which often result in inflammatory responses along the tissues they lo…
View article: WITHDRAWN: Physiological modeling into the metaverse of Mycobacterium Tuberculosis Beta CA inhibition mechanism
WITHDRAWN: Physiological modeling into the metaverse of Mycobacterium Tuberculosis Beta CA inhibition mechanism Open
Withdrawal Statement The authors have withdrawn their manuscript owing to the inability to complete the revisions or follow up on the manuscript at this time, due to personal circumstances. Therefore, the authors do not wish this work to b…
View article: Novel 2,4-Dichloro-5-sulfamoylbenzoic Acid Oxime Esters: First Studies as Potential Human Carbonic Anhydrase Inhibitors
Novel 2,4-Dichloro-5-sulfamoylbenzoic Acid Oxime Esters: First Studies as Potential Human Carbonic Anhydrase Inhibitors Open
In this study, a focused library of oxime ester derivatives of 2,4-dichloro-5-sulfamoylbenzoic acid (lasamide) containing Schiff bases was synthesized and tested in vitro for their ability to inhibit the cytosolic human carbonic anh…
View article: WITHDRAWN: Mechanistic modeling of Mycobacterium tuberculosis β-carbonic anhydrase inhibitors using integrated systems biology and the QSAR approach
WITHDRAWN: Mechanistic modeling of Mycobacterium tuberculosis β-carbonic anhydrase inhibitors using integrated systems biology and the QSAR approach Open
Withdrawal Statement The authors have withdrawn their manuscript owing to the inability to complete the revisions or follow up on the manuscript at this time, due to personal circumstances. Therefore, the authors do not wish this work to b…
View article: WITHDRAWN: Mechanistic modelling of Mycobacterium Tuberculosis beta carbonic anhydrase 3 inhibitors
WITHDRAWN: Mechanistic modelling of Mycobacterium Tuberculosis beta carbonic anhydrase 3 inhibitors Open
Withdrawal Statement The authors have withdrawn their manuscript owing to the inability to complete the revisions or follow up on the manuscript at this time, due to personal circumstances. Therefore, the authors do not wish this work to b…
View article: WITHDRAWN: Neural Network and Random Forest Algorithms as Catalysts in QSAR/QSAAR Modeling: Targeting Carbonic Anhydrase for Antituberculosis Drug Design
WITHDRAWN: Neural Network and Random Forest Algorithms as Catalysts in QSAR/QSAAR Modeling: Targeting Carbonic Anhydrase for Antituberculosis Drug Design Open
Withdrawal Statement The authors have withdrawn their manuscript owing to the inability to complete the revisions or follow up on the manuscript at this time, due to personal circumstances. Therefore, the authors do not wish this work to b…