Ligand-Based Design and Optimization of Antibacterial Agents: From Structure to Activity
A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Medicinal Chemistry".
Deadline for manuscript submissions: 30 September 2025 | Viewed by 130
Special Issue Editor
Interests: drug design; virtual screening; molecular modeling; docking; molecular simulations; quantum chemistry
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
The discovery and development of antibacterial agents have been a cornerstone of modern medicine, saving millions of lives and transforming healthcare. However, the rise of multidrug-resistant bacteria poses a growing threat to global health, demanding innovative approaches to identify and optimize novel antibacterial compounds. Ligand-based drug design (LBDD), which focuses on the relationships between molecular structure and biological activity, has emerged as a vital tool, offering powerful strategies to accelerate the discovery of effective antibacterial agents.
Ligand-based approaches, including quantitative structure–activity relationship (QSAR) modeling, pharmacophore mapping, and machine learning-based predictions, enable researchers to explore large chemical libraries and identify molecular features essential for antibacterial activity. These methods facilitate the optimization of lead compounds by improving their potency, selectivity, and pharmacokinetic properties while minimizing toxicity. Coupled with advances in cheminformatics and high-throughput screening, ligand-based design offers unparalleled opportunities to address the challenges posed by bacterial resistance.
This Special Issue focuses on the application of LBDD methodologies in the design and optimization of antibacterial agents. We welcome original research articles and reviews on this topic.
Manuscripts that report on the biological evaluation of mixtures of compounds, such as plant extracts, or purely pharmacological studies that look deeper into the standard action of well-established drugs will normally not be considered for publication in this Special Issue.
Authors are encouraged to present additional data and files about the purity and characterization of new compounds that are auxiliary to the main content of the article. Manuscripts that mainly describe computational studies need to be accompanied by experimental validation.
By highlighting cutting-edge research in this critical area, this Special Issue aims to inspire innovative strategies to combat bacterial infections and address the global challenge of antimicrobial resistance.
Dr. Cleydson Breno Rodrigues dos Santos
Guest Editor
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Keywords
- ligand-based drug design (LBDD)
- antibacterial agents
- quantitative structure–activity relationship (QSAR)
- pharmacophore modeling
- virtual screening
- cheminformatics
- molecular optimization
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