X-ray Crystallography and Drug Discovery
A special issue of Crystals (ISSN 2073-4352). This special issue belongs to the section "Biomolecular Crystals".
Deadline for manuscript submissions: 20 June 2024 | Viewed by 2692
Special Issue Editor
Interests: amyloid proteins; medicinal chemistry; degenerative diseases; drug design; X-ray crystallography; chemical synthesis
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
High-resolution protein structures obtained by X-ray crystallography are a powerful tool in the drug discovery process. The atomic information about the target protein structure or the knowledge of the interaction of protein–ligand complexes contributes to driving the design of a new drug. Hence, structure-based drug discovery (SBDD) requires the use of structural information in drug development. In order to achieve this goal is essential to make high-ordered crystals keeping their quality unaltered from crystallization to data acquisition. Crystallization tips such as co-crystallization induced by streak seeding, microseeding, macroseeding, etc. can help to attain suitable reproducibility of crystals that diffract at high resolution.
Finally, in the drug discovery process, the synergy between the X-ray crystallography scientists and the medicinal chemistry and computational chemistry researchers is necessary to merge all information acquired for proposing new (or optimized) ligands as drug candidate molecules.
Dr. Lidia Ciccone
Guest Editor
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Keywords
- target protein crystal structure
- ligand-protein crystal complex
- structure-based drug discovery
- co-crystallization
- ligand soaking
- protein-ligand co-expression
- Cryoprotection
- virtual screening
- molecular docking
- ligand chemical synthesis
- natural compounds
- X-ray source
- leads identification