Unique Heterocycles for Drug Discoveries
A special issue of Molecules (ISSN 1420-3049).
Deadline for manuscript submissions: 31 December 2025 | Viewed by 8
Special Issue Editor
Interests: synthesis of bioactive molecules (especially of heterocycles); molecular docking; SAR and mode of action
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
Heterocyclic compounds are indispensable in modern drug discovery, forming the structural backbone of numerous pharmaceuticals due to their versatility, stability, and ability to interact with biological targets. This Special Issue focuses on the design, synthesis, and application of novel heterocyclic frameworks built to address unmet medical challenges. It highlights innovative strategies for constructing unique heterocycles—such as nitrogen-, oxygen-, and sulfur-containing rings—and their optimization for enhanced pharmacokinetics, selectivity, and therapeutic efficacy.
The papers included in this Special Issue will span cutting-edge synthetic methodologies (e.g., green chemistry, catalysis, multicomponent reactions), computational modeling for rational drug design, and structure–activity relationship (SAR) studies. Emphasis is placed on heterocycles targeting diseases like cancer, infectious diseases, neurological disorders, and metabolic syndromes. Emerging areas, such as photopharmacology, covalent inhibitors, and heterocycle-based PROTACs, are also explored to showcase their transformative potential.
This Special Issue also underscores the challenges in balancing synthetic complexity with scalability, improving bioavailability, and overcoming drug resistance. Case studies will illustrate successful applications of heterocycles in clinical candidates, repurposed drugs, and novel chemotypes. Additionally, interdisciplinary approaches that make use of AI-driven drug discovery, fragment-based design, and bioisosteric replacements will be discussed to inspire future breakthroughs.
By uniting global researchers, this Special Issue aims to accelerate the development of next-generation therapeutics, offering insights into overcoming current limitations in drug discovery. It serves as a platform for advancing heterocyclic chemistry, given its role as a cornerstone of medicinal innovation, appealing to chemists, pharmacologists, and translational scientists alike.
Dr. Xinghai Liu
Guest Editor
Manuscript Submission Information
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Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2700 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
- heterocyclic compound
- heterocyclic chemistry
- medicinal chemistry
- drug discovery
- synthetic methodologies
- drug design
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