Structure-Based Drug Molecule Design and Organic Synthesis
A special issue of Biomedicines (ISSN 2227-9059). This special issue belongs to the section "Drug Discovery, Development and Delivery".
Deadline for manuscript submissions: 30 November 2025 | Viewed by 7
Special Issue Editor
Special Issue Information
Dear Colleagues,
Structure-based drug design (SBDD) is a powerful strategy in medicinal chemistry that involves designing bioactive molecules using detailed knowledge of the three-dimensional structure of biological targets, often obtained through X-ray crystallography, cryo-EM, or NMR spectroscopy. This rational approach enables chemists to identify key interactions between the target (such as an enzyme or receptor) and potential drug candidates, allowing for precisely tailoring molecules to improve binding affinity, specificity, and overall efficacy.
Organic synthesis is crucial for turning theoretical designs into real, testable compounds. Through multistep synthetic routes, chemists can construct complex drug-like molecules, incorporating functional groups that interact optimally with the biological target. Advances in modern synthetic methods, such as cross-coupling, asymmetric catalysis, and C–H activation, have significantly enhanced the ability to rapidly access diverse chemical scaffolds.
Together, SBDD and organic synthesis form a synergistic framework for drug discovery. While SBDD informs the structural requirements for biological activity, organic synthesis provides the tools required to create and optimize molecules. This integrated approach accelerates the development of new therapeutics with improved pharmacokinetic and pharmacodynamic properties, making it essential in modern pharmaceutical research.
Dr. Sateesh Dubbu
Guest Editor
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Keywords
- molecular modeling
- drug discovery
- medicinal chemistry
- structure-based (SB) drug design
- artificial intelligence in drug design
- software development for drug design
- teaching methods in drug design
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