Bioactive Small Molecules and Natural Products as Drug Leads or Chemical Probes
A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Medicinal Chemistry".
Deadline for manuscript submissions: closed (15 March 2021) | Viewed by 6472
Special Issue Editors
Interests: rational drug development; molecular simulations; advanced methods for solvation mapping; natural products; biophysics; protein kinases; epigenetics
Interests: drug design; NMR; metabolomics
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
The successful introduction of the chemical probe concept has transformed the field of chemical biology into a domain of prime importance for medicinal chemists. Using small molecules to elucidate the functionality of emerging gene products and experimentally assessing their druggability and therapeutic potential is currently recognized as one of the major tools for advancing current drug discovery. In this respect, a multitude of experimental methodologies have been combined in an exceedingly productive fashion to facilitate the fusion of chemical biology and medicinal chemistry into a new and exciting, interdisciplinary domain of life sciences. Traditional genetic and biochemical techniques along with innovative biophysical screening methods, X-ray crystallography, and cutting-edge computational tools are harmonically integrated with organic synthesis, aiming at advancing and rationalizing the whole hit discovery and hit-to-lead optimization process toward bioactive leads that can serve either as promising drug candidates or competent chemical probes to enable target identification and validation.
The current Special Issue aims at collecting original research articles as well as thorough reviews that address the interplay between chemical biology and medicinal chemistry and their implementation toward the discovery of new chemical entities that show promising potential as drug leads or chemical probes for emerging therapeutic targets. In this issue, special emphasis will be given to the exploration of natural products as biologically privileged structures, while establishing the importance of sophisticated computational methodologies, such as free energy calculations and molecular dynamics, solvation mapping algorithms and artificial intelligence in the search for new leads is of key interest for the present issue. Furthermore, the discovery of versatile scaffolds that may efficiently sustain hit-to-lead optimization efforts either via high throughput screening campaigns or organic synthesis will be considered at a high priority.
Prof. Dr. Vassilios Myrianthopoulos
Prof. Dr. Emmanuel Mikros
Guest Editors
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Keywords
- Target identification and validation using small molecule approaches
- Advanced theoretical tools in hit discovery, including free energy simulations, hydration mapping, consensus virtual screening, and artificial intelligence implementations
- Biophysical techniques and their integration with computational methods
- X-ray crystallography and NMR spectroscopy for lead identification and optimization
- Natural product screening and semisynthetic analogue development
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