Special Issue "Design of Enzyme Inhibitors as Potential Drugs 2020"
Deadline for manuscript submissions: closed (31 October 2020).
Interests: medicinal chemistry; organic synthesis; biotransformations; enzyme inhibitors; organophosphonates; peptide mimetics; natural products in food
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The combination of an understanding of disease mechanisms, which is the base for the development of new drugs for their treatment, is a major challenge of medicinal chemistry. The strategy of chemotherapy relies on exploitation of the biochemical differences between the host and parasite cells. Drug discovery and development is a lengthy and costly inventive process of finding new medications based on the knowledge of these differences. The most effective means of this process is focused on identifying and optimizing drug candidates that act through inhibition of specific enzyme targets. These enzymes are blocking specific activity at the metabolic level. Thus, the impact of enzyme inhibitors in drug discovery has become a fundamental approach to pharmacology at any pharmaceutical industry.
The discovery of new and potent enzyme inhibitors and their further optimization constitutes a dynamic branch of biochemical and pharmacological research. They remain prime targets for drug design because drugs that function as enzyme inhibitors constitute a significant portion of the orally bioavailable therapeutic agents that are in use today.
The utility of an enzyme inhibitor as a medication depends on the potency of the inhibitor and its specificity toward its target enzyme. These properties, in turn, depend on the number and type of interactions between the inhibitor and the enzyme. Thus, the screening of low molecular weight compounds against new and old protein targets is a good starting point for the design of new drugs. Such a drug design process performed for a single enzyme target is usually facilitated by their three-dimensional structures, searches in huge chemical databases, and a wide variety of computer-aided techniques.
Prof. Dr. Paweł Kafarski
Manuscript Submission Information
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- Structure-guided drug design
- Computer-aided inhibitor design
- Docking-based inhibitor design
- QSAR driven inhibitor design
- Machine-learning inhibitor design
- Fragment-based lead generation
- Inhibitors of enzyme different conformational states
- Application of computational methods in synergy with experimental approach
- Search for bi-substrate inhibitors
- Design of covalent inhibitors
- Protein–protein interaction inhibitors
- Epigenetic drug discovery
- Rational drug repurposing.