Targeting Enzymes in Drug Design and Discovery
A special issue of Pharmaceuticals (ISSN 1424-8247). This special issue belongs to the section "Biopharmaceuticals".
Deadline for manuscript submissions: 25 September 2026 | Viewed by 2070
Special Issue Editor
Interests: drug design; molecular docking; molecular dynamics; hydrazones; anticancer activity; structure–activity relations
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
Enzymes play a central role in virtually all biological processes, acting as catalysts in metabolic pathways, signal transduction, gene expression, and many other cellular functions. Due to their specificity, catalytic efficiency, and regulatory importance, enzymes have long been recognized as prime targets in drug design and discovery. From early antibiotics and anti-inflammatory agents to modern kinase inhibitors and protease-targeted therapies, enzyme inhibition remains a cornerstone of some of the most effective therapeutic strategies across a broad spectrum of diseases.
This Special Issue aims to showcase recent advances in the identification, characterization, and therapeutic targeting of enzymes. The Issue reflects the inherently multidisciplinary nature of enzyme-centered drug discovery, incorporating insights from synthetic chemistry, structural biology, molecular modeling, pharmacology, and bioinformatics.
Topics covered in this issue include, but are not limited to, the following:
- In silico computational modeling, including structure-based and ligand-based drug design, molecular docking, molecular dynamics simulations, bioinformatics tools, and QSAR studies;
- Mechanistic enzymology and target validation;
- High-throughput and virtual screening techniques;
- Design and synthesis of small-molecule inhibitors;
- Covalent and allosteric modulation of enzyme activity;
- In vitro and in vivo evaluation of enzyme-targeted agents.
Particular attention will be given to enzymes implicated in cancer, neurodegeneration, infectious diseases, inflammation, and metabolic disorders, showcasing the broad therapeutic potential of enzyme modulators and reflecting the wide-ranging therapeutic potential of enzyme modulators. Submissions exploring emerging enzyme classes, novel catalytic mechanisms, and drug resistance profiles are also encouraged, as they provide critical insights into the evolving challenges of drug development.
This Special Issue welcomes high-quality original research articles, reviews, and short communications. We look forward to receiving your contributions and to advancing the field of enzyme-targeted drug discovery through this Special Issue.
Prof. Dr. Mariyana Atanasova
Guest Editor
Manuscript Submission Information
Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 250 words) can be sent to the Editorial Office for assessment.
Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Pharmaceuticals is an international peer-reviewed open access monthly journal published by MDPI.
Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2900 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.
Keywords
- drug design
- computer-aided drug design (CADD)
- molecular docking
- molecular dynamics
- QSAR
- druggable proteins
- synthesis
- in vitro and in vivo activity evaluations
- ADMET predictions and evaluations
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