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Current Research Trends on Enzyme Structure, Dynamics, and Mechanisms of Action

A Special Issue of International Journal of Molecular Sciences (ISSN 1422-0067) belonging to the section "Biochemistry".

Deadline for manuscript submissions: 30 April 2027 | Viewed by 1224

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Guest Editor
Department of Physics, National Dong Hwa University, Hualien, Taiwan
Interests: biophysical inorganic chemistry; EPR spectroscopy; computational chemistry

Special Issue Information

Dear Colleagues,

Enzymes are biomacromolecules that accelerate biochemical reactions in living organisms, from bacteria to mammals. Enzymes perform complex reactions by leveraging their unique structure and conformational movements. One distinctive feature of enzymes is that their reactions are stereoselective, while they often use cofactors to catalyze challenging reactions. Enzymes comprising metal cofactors are known as metalloenzymes. The roles that enzymes play often make them attractive drug targets, while their potential for sustainable industrial applications has been the focus of recent research. It is imperative to understand the mechanisms of action of enzymes in order to explore their applications. Spectroscopic and computational methods are integral to contemporary research uncovering the intricacies of enzyme mechanisms.

The aim of this Special Issue is to showcase cutting-edge research on structure elucidation, conformational dynamics, and the mechanisms of action of enzymes. This Issue seeks to explore how enzyme structure and dynamics are intertwined with its function, using diverse experimental and computational approaches. These include, but are not limited to, investigations of enzymes using site-directed mutagenesis, X-ray crystallography and cryo-electron microscopy, QM/MM and DFT computations, and various spectroscopies such as NMR, EPR, and CD. Of particular interest are studies elucidating the role of cofactors in enzyme mechanisms of action, including those of metalloenzymes. Moreover, the scope of this Issue also covers investigations of enzymes as drug targets, as well as studies of sustainable biocatalytic applications.

This Special Issue welcomes original research articles, short communications, and reviews.

Dr. Amarendra Nath Maity
Guest Editor

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Keywords

  • enzyme mechanism
  • enzyme dynamics
  • metalloenzymes
  • cofactor
  • X-ray crystallography
  • cryo-electron microscopy
  • QM/MM
  • DFT
  • EPR
  • drug target

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Published Papers (1 paper)

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Review

28 pages, 671 KB  
Review
Carbonic Anhydrase I and II as Biomarkers and Therapeutic Targets in Human Disease: From Physiology to Clinical Translation
by Ayşegül Sümer, Sera Şahin and Ahmet Menteşe
Int. J. Mol. Sci. 2026, 27(14), 6375; https://doi.org/10.3390/ijms27146375 - 17 Jul 2026
Viewed by 929
Abstract
Carbonic anhydrases (CAs) are zinc-containing metalloenzymes that catalyze the reversible conversion of carbon dioxide and water into bicarbonate and protons, contributing to acid–base balance, pH regulation, and ion transport. Among human cytosolic isoforms, carbonic anhydrase I (CA I) and carbonic anhydrase II (CA [...] Read more.
Carbonic anhydrases (CAs) are zinc-containing metalloenzymes that catalyze the reversible conversion of carbon dioxide and water into bicarbonate and protons, contributing to acid–base balance, pH regulation, and ion transport. Among human cytosolic isoforms, carbonic anhydrase I (CA I) and carbonic anhydrase II (CA II) are abundant and clinically relevant, yet their distinct roles are often obscured within broader discussions of the CA family. This narrative review evaluates CA I and CA II as biomarkers and therapeutic targets in glaucoma, atherosclerosis and vascular calcification, anemia, epilepsy, Alzheimer’s disease, obstructive sleep apnea, obesity-related metabolic dysfunction, and selected cancers. CA II emerges as the more established pharmacological target, particularly in glaucoma, with acetazolamide and sultiame showing therapeutic potential in obstructive sleep apnea and possible contributions to epilepsy and neurodegeneration through pH regulation, bicarbonate-dependent signaling, and mitochondrial function. CA I instead appears more valuable as a disease-associated biomarker, especially in disorders involving erythrocyte turnover, inflammation, anemia, and malignancy, though circulating CA I may be confounded by hemolysis and altered erythrocyte dynamics. Clinical translation requires isoform-selective modulators, tissue-targeted delivery, standardized biomarker assays, and mechanistic models distinguishing primary CA involvement from secondary disease-related changes. Full article
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