Heterocyclic Bioactive Molecules: Structural Analysis and Innovative Applications in Medicinal Chemistry
A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Medicinal Chemistry".
Deadline for manuscript submissions: 28 February 2026 | Viewed by 77
Special Issue Editor
Interests: natural and synthetic bioactive small molecules; computer-aided drug design; covalent inhibition; vectorial chemistry; antibiotic and anticancer therapies
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
Heterocyclic compounds remain central to medicinal chemistry due to their structural diversity and ability to interact selectively with biological targets. This Special Issue aims to highlight recent advances in the design, synthesis, and application of heterocyclic bioactive molecules, with a particular focus on innovative and targeted approaches.
We encourage submissions that explore the integration of heterocycles in precision drug design, including bioorthogonal chemistry, fragment-based strategies, and targeted covalent inhibitors. Emphasis will also be placed on computational methods, such as molecular docking, molecular dynamics, AI- and deep learning-based drug design, free energy calculations (FEP, TI), quantum mechanics/molecular mechanics (QM/MM), and multi-target modeling for scaffold optimization and activity prediction.
In addition, this issue welcomes studies on the role of heterocyclic structures in chemical biology, including their use as molecular probes. Research addressing the development of heterocycle-based compounds for target-specific imaging is particularly encouraged.
We welcome original research articles, short communications, and comprehensive reviews from researchers working at the interface of synthetic chemistry, medicinal chemistry, pharmacology, and computational modeling.
Suggested Topics
- Design and synthesis of novel heterocyclic scaffolds
- Bioorthogonal and click chemistry applied to drug discovery
- Fragment-based and covalent inhibitor design strategies
- Structure-activity relationship (SAR) studies
- Heterocycles in molecular imaging and diagnostic probes
- Advances in computational drug design applied to heterocycles
- Chemical biology tools based on heterocyclic structures
- New synthetic methodologies for biologically relevant heterocycles
Dr. Annamaria Martorana
Guest Editor
Manuscript Submission Information
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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. Molecules is an international peer-reviewed open access semimonthly 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 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 compounds
- drug design
- AI machine learning
- bioorthogonal chemistry
- molecular imaging
- small-molecule probes
- PROTAC
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