Metalloenzymes represent a target of medicinal chemistry that have been extensively investigated in the last decades. They are responsible for regulation of a wide range of physiological processes and are also involved in the development of many diseases, including cancer, inflammation, microbial infections, and HIV/AIDS. Metalloenzymes are metalloproteins characterized by a functional metal ion that catalyzes several reactions. Usually, metalloenzyme inhibitors are drug-like small molecules that incorporate a metal binding group (MBG) able to coordinate the active site metal ion. Even if many metalloenzyme inhibitors have become FDA-approved drugs, others have failed to reach the market due to a low selectivity for the target enzyme. Recent studies involving enzyme crystal structures resolution, site-directed mutagenesis of catalytic residues, and molecular modeling of catalytic domains have opened the way to the synthesis of more selective agents that will hopefully present minor off-target toxicity effects.
This Research Topic aims to collect recent advances in the field of metalloenzymes inhibition and activation, taking in consideration enzymes such as carbonic anhydrases, matrix metalloproteinases (MMPs), bacterial metalloenzymes, ADAMs (A Disintegrin-like And Metalloproteinases), ADAMTSs (ADAM with Thrombospondin-like motifs), histone deacetylases (HDACs), angiotensin-converting enzyme (ACE), and HIV-1 integrase, among others. Particularly welcome are studies involving the development of small molecules but also glycoconjugates, as well as protein–protein interaction (PPI) inhibitors. Original papers could report not only the design and synthesis of synthetic or natural-derived enzyme inhibitors and activators but also their biological evaluation and pharmacokinetics. It is highly recommended to focus on advanced design and computational chemistry to identify new active compounds.
We welcome Original Research, Review, Mini Review and Perspective articles on themes including, but not limited to:
• Design, synthesis, and optimization of new organic and organometallic drugs
• In silico studies focusing on the development of metalloenzyme inhibitors and activators
• Isolation and identification of metalloenzyme inhibitors or activators from different natural sources and their biological effects
• Novel drug delivery systems
• Application of metalloenzyme modulators to treat complex diseases
Keywords:
Drug Discovery, Structure–Activity Relationships, Synthesis, Metalloenzyme Inhibitors, Metalloenzyme Activators
Important Note:
All contributions to this Research Topic must be within the scope of the section and journal to which they are submitted, as defined in their mission statements. Frontiers reserves the right to guide an out-of-scope manuscript to a more suitable section or journal at any stage of peer review.
Metalloenzymes represent a target of medicinal chemistry that have been extensively investigated in the last decades. They are responsible for regulation of a wide range of physiological processes and are also involved in the development of many diseases, including cancer, inflammation, microbial infections, and HIV/AIDS. Metalloenzymes are metalloproteins characterized by a functional metal ion that catalyzes several reactions. Usually, metalloenzyme inhibitors are drug-like small molecules that incorporate a metal binding group (MBG) able to coordinate the active site metal ion. Even if many metalloenzyme inhibitors have become FDA-approved drugs, others have failed to reach the market due to a low selectivity for the target enzyme. Recent studies involving enzyme crystal structures resolution, site-directed mutagenesis of catalytic residues, and molecular modeling of catalytic domains have opened the way to the synthesis of more selective agents that will hopefully present minor off-target toxicity effects.
This Research Topic aims to collect recent advances in the field of metalloenzymes inhibition and activation, taking in consideration enzymes such as carbonic anhydrases, matrix metalloproteinases (MMPs), bacterial metalloenzymes, ADAMs (A Disintegrin-like And Metalloproteinases), ADAMTSs (ADAM with Thrombospondin-like motifs), histone deacetylases (HDACs), angiotensin-converting enzyme (ACE), and HIV-1 integrase, among others. Particularly welcome are studies involving the development of small molecules but also glycoconjugates, as well as protein–protein interaction (PPI) inhibitors. Original papers could report not only the design and synthesis of synthetic or natural-derived enzyme inhibitors and activators but also their biological evaluation and pharmacokinetics. It is highly recommended to focus on advanced design and computational chemistry to identify new active compounds.
We welcome Original Research, Review, Mini Review and Perspective articles on themes including, but not limited to:
• Design, synthesis, and optimization of new organic and organometallic drugs
• In silico studies focusing on the development of metalloenzyme inhibitors and activators
• Isolation and identification of metalloenzyme inhibitors or activators from different natural sources and their biological effects
• Novel drug delivery systems
• Application of metalloenzyme modulators to treat complex diseases
Keywords:
Drug Discovery, Structure–Activity Relationships, Synthesis, Metalloenzyme Inhibitors, Metalloenzyme Activators
Important Note:
All contributions to this Research Topic must be within the scope of the section and journal to which they are submitted, as defined in their mission statements. Frontiers reserves the right to guide an out-of-scope manuscript to a more suitable section or journal at any stage of peer review.