Experimental Validation and Computationally Driven Design of Protein–Protein Interaction Modulators
A special issue of Biomolecules (ISSN 2218-273X). This special issue belongs to the section "Biomacromolecules: Proteins, Nucleic Acids and Carbohydrates".
Deadline for manuscript submissions: 23 May 2026 | Viewed by 11
Special Issue Editor
Interests: computational bioinorganic chemistry; inorganic medicinal chemistry; protein metalation; metalloproteins; metal-based drugs; metal-based anticancer agents; metal-based antimicrobial agents; metal ions in biological milieu
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
The field of drug discovery is undergoing a profound transformation, moving beyond traditional small-molecule drugs that target active sites to a new era with a focus on modulating protein–protein interactions (PPIs). While long considered “undruggable”, these complex and often expansive interfaces are now becoming viable therapeutic targets, thanks to major advancements in both computational and experimental methodologies. The ability to computationally design and predict PPI modulators, coupled with robust experimental validation, is now at the forefront of modern medicinal chemistry.
This Special Issue aims to consolidate the latest advancements in the targeting of PPIs. We invite original research articles, comprehensive reviews, and focused mini-reviews that explore the synergistic relationship between computational design and experimental validation. We seek submissions that cover a wide range of topics, including the use of computational methods such as molecular docking, molecular dynamics simulations, and machine learning for predicting PPI interfaces, the design and synthesis of novel small-molecule or peptide-based modulators, and the application of cutting-edge biophysical and cellular assays to confirm their efficacy and mechanism of action. This issue will provide a platform for cutting-edge research that integrates these approaches, showcasing how the challenges of targeting PPIs are being overcome to develop the next generation of therapeutics.
Dr. Iogann Tolbatov
Guest Editor
Manuscript Submission Information
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Keywords
- protein–protein interactions
- peptide modulators
- computational drug design
- biophysical and cellular assays
- molecular docking
- molecular dynamics
- AI in drug discovery
- medicinal chemistry
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