Current Trends to Discover New Drugs Targeting Protease Inhibition
A special issue of Pharmaceuticals (ISSN 1424-8247). This special issue belongs to the section "Medicinal Chemistry".
Deadline for manuscript submissions: 25 October 2025 | Viewed by 1220
Special Issue Editors
Interests: molecular modeling; antitumor activity; immunomodulation; DNA binding; drug design
Interests: drug delivery systems; hybrid materials; pharmaceutical technology; photodynamic therapy; drug discovery; antibacterial therapy
Special Issues, Collections and Topics in MDPI journals
2. Programa de Pós Graduação em Ciências Farmacêuticas, Universidade Estadual da Paraíba, Campina Grande 58429-500, Brazil
Interests: medicinal chemistry; molecular modeling; computer-aided drug design
Special Issue Information
Dear Colleagues,
Enzymes are biological macromolecules that have essential functions in biological processes. These functions include metabolism, absorption, digestion, and propagation, critical to maintaining homeostasis of the human organism and pathogenic microorganisms. Given their functionality, they are constantly explored as molecular drug targets. They are topics in the target-based drug design (TBDD) approach, in which small molecules are designed to target these targets, resulting in improved clinical conditions. In the current drug discovery process, proteolytic enzymes, or proteases, stand out due to their critical roles in the pathophysiology of several diseases. Several protease inhibitors exemplify the success of using these targets developed against the human immunodeficiency virus (HIV) and, more recently, Nirmatrelvir, a main protease inhibitor of the SARS-CoV-2 virus (3CLpro). Furthermore, cysteine proteases are attractive targets against neglected diseases, especially Trypanosoma cruzi (cruzain), Trypanosoma brucei (rhodesain), and Leishmaniasis (CPA, CPB, and CPC). Viral infections such as dengue and zika also present attractive proteases for the design of small protease inhibitors (NS2B-NS3). In addition, human targets such as cathepsins, TMPRSS2, and furin are the focus of drug design against several diseases. The TBDD approach is accelerated using computational computer-aided drug design (CADD) techniques, increasing the probability of finding a promising inhibitor. Thus, research groups worldwide focus on the design of small molecules targeting proteases of several diseases, providing new insight and promising hits and leads to drug development. In this context, this Special Issue will select comprehensive reviews and research papers of promising protease inhibitors designed for various diseases, including classical medicinal chemistry techniques or CADD campaigns.
Dr. Ricardo Olímpio de Moura
Dr. João Augusto Oshiro Júnior
Guest Editors
Dr. Igor José dos Santos Nascimento
Guest Editor Assistant
Manuscript Submission Information
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Keywords
- protease inhibitors
- target-based drug design (TBDD)
- computer-aided drug design (CADD)
- drug development
- neglected diseases
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