Dear Colleagues, 

Drug discovery and development is a lengthy and costly inventive process of finding new medications based on the combination of an understanding of the role of enzymes in disease states and the implementation of strategies to modulate their activities for therapeutic benefit. This strategy of chemotherapy relies on exploitation of the biochemical differences between host and parasite cells. These inhibitors block specific activity at the metabolic level and mediate the healing process. Thus, the impact of enzyme inhibitors in drug discovery has become a fundamental approach to pharmacology and the 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. This approach has continued to develop even more intensively during COVID-19. 

The utility of an enzyme inhibitor as medication depends on the potency of the inhibitor and its specificity toward the 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 the three-dimensional structures of these enzymes both in a free form or bound to already known inhibitors, analysis of huge chemical databases or using a wide variety of computer-aided techniques.

Prof. Dr. Paweł Kafarski
Guest Editor

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• structure-guided inhibitor design
• mechanistic enzymology in drug discovery
• designing of enzyme inhibitors based on active-site specificity
• inhibitor design based on enzyme structural flexibility
• application of computational methods in synergy with experimental approach
• machine -learning inhibitor design
• fragment-based lead generation
• inhibitors of protein–protein interactions
• epigenetic drug discovery
• the use of enzyme-templated dynamic combinatorial chemistry
• rational drug repurposing