Metallo-Enzymes as Drug Targets

A special issue of Biology (ISSN 2079-7737). This special issue belongs to the section "Biochemistry and Molecular Biology".

Deadline for manuscript submissions: 30 September 2024 | Viewed by 2027

Special Issue Editors


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Guest Editor
Istituto di Biostrutture e Bioimmagini, CNR, Via Pietro Castellino 111, 80131 Napoli, Italy
Interests: structural biology; protein crystallography; drug design; carbonyc anhydrases
Special Issues, Collections and Topics in MDPI journals

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Guest Editor
Institute of Biostructures and Bioimaging (IBB)-CNR, Via Pietro Castellino, 111, 80131 Napoli, Italy
Interests: carbonic anhydrase; protein engineering; cancer; molecular biology; protein characterization

E-Mail Website
Guest Editor
Institute of Biostructures and Bioimaging (IBB)-CNR, Via Pietro Castellino, 111, 80131 Napoli, Italia
Interests: tumor associated proteins; carbonic anhydrase; intrinsically disordered proteins; CAF-1 chemical biology; protein–protein interaction
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

A huge amount of studies described the involvement of metalloenzymes in a variety of biological processes, which span from DNA modification to protein degradation, antibiotic resistance and many others. Their overexpression, enhanced activation or misregulation can cause severe diseases. For this reason, metalloenzymes have been deeply investigated as drug targets and even more increasing interest is on the way. Important strategies have been developed to gain novel inhibitors to be used as drugs in pharmaceutical field.

In this issue, we will summarize the most important results obtained in this field and provide future perspectives for the development of novel drug classes. Topics of interest could include, but are not limited to, metalloenzyme as drug targets for the development of novel antibacterial, anti-infective and anticancer agents.

Dr. Giuseppina De Simone
Dr. Martina Buonanno
Dr. Simona Maria Monti
Guest Editors

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Keywords

  • metalloenzyme
  • drug design
  • anticancer drug
  • antibacterial drug
  • drug target

Published Papers (1 paper)

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Research

13 pages, 2640 KiB  
Article
A Combined in Silico and Structural Study Opens New Perspectives on Aliphatic Sulfonamides, a Still Poorly Investigated Class of CA Inhibitors
by Emma Langella, Davide Esposito, Simona Maria Monti, Claudiu T. Supuran, Giuseppina De Simone and Vincenzo Alterio
Biology 2023, 12(2), 281; https://doi.org/10.3390/biology12020281 - 10 Feb 2023
Cited by 3 | Viewed by 1438
Abstract
Aliphatic sulfonamides are an interesting class of carbonic anhydrase inhibitors (CAIs) proven to be effective for several carbonic anhydrase (CA) isoforms involved in pathologic states. Here we report the crystallographic structures of hCA II in complex with two aliphatic sulfonamides incorporating coumarin rings, [...] Read more.
Aliphatic sulfonamides are an interesting class of carbonic anhydrase inhibitors (CAIs) proven to be effective for several carbonic anhydrase (CA) isoforms involved in pathologic states. Here we report the crystallographic structures of hCA II in complex with two aliphatic sulfonamides incorporating coumarin rings, which showed a good inhibition and selectivity for this isoform. Although these two molecules have a very similar chemical structure, differing only in the substitution of the two aliphatic hydrogen atoms with two fluorine atoms, they adopt a significantly different binding mode within the enzyme active site. Theoretical binding free energy calculations, performed to rationalize these data, showed that a delicate balance of electrostatic and steric effects modulate the protein-ligand interactions. Data presented here can be fruitfully used for the rational design of novel and effective isozyme-specific inhibitor molecules. Full article
(This article belongs to the Special Issue Metallo-Enzymes as Drug Targets)
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