Molecular Keys to Bioactivity: Pharmacophore and SAR Exploration in Organic Compounds
A special issue of Current Issues in Molecular Biology (ISSN 1467-3045). This special issue belongs to the section "Bioorganic Chemistry and Medicinal Chemistry".
Deadline for manuscript submissions: 30 November 2025 | Viewed by 3
Special Issue Editor
Interests: drug design; medicinal chemistry; material science; vascular surgery; vascular diseases; endovascular surgery; aortic diseases
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
This Special Issue aims to bring together cutting-edge research and reviews focused on the structure–activity relationships (SAR) and pharmacophore modeling of natural and synthetic organic bioactive compounds. We invite contributions that explore how molecular architecture, particularly aspects such as chirality, functional group orientation, and lipophilicity, affects biological activity and target specificity.
A special emphasis will be placed on how these compounds interact with protein receptors, enzymes, and biomembranes, as well as how these molecular interactions can influence complex biological processes such as morphogenesis, cell signaling, and tissue organization. The issue seeks to highlight both computational and experimental approaches, including but not limited to molecular docking, dynamics simulations, QSAR modeling, synthetic strategies, and biological assays.
This Special Issue provides a platform for interdisciplinary contributions spanning medicinal chemistry, chemical biology, pharmacology, and developmental biology. Its goal is to identify and optimize novel bioactive compounds with therapeutic or developmental relevance. Topics of interest include (but are not limited to):
- Structure–activity relationship (SAR) studies of natural and synthetic bioactives
- Pharmacophore modeling and validation
- Chiral recognition and enantioselective activity in biological systems
- Protein–ligand and membrane–ligand interactions
- Small-molecule modulators of morphogenetic pathways
- Molecular docking and dynamics in drug design
- Target identification and mechanism-of-action studies
- Design and synthesis of functionalized organic scaffolds
Dr. Claudiu N. Lungu
Guest Editor
Manuscript Submission Information
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Keywords
- structure–activity relationship
- pharmacophore
- chirality
- bioactive molecules
- morphogenesis
- protein targets
- membrane interaction
- natural products
- synthetic organic compounds
- drug discovery
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