Research Topic

Computational Drug Discovery for Targeting of Protein-Protein Interfaces

About this Research Topic

Protein-protein and protein-peptide recognition are among the most important processes that make signal transmission and transduction possible in the cell. The theoretical approaches in the study of these processes from a structural and thermodynamic viewpoint have focused on methods and bioinformatic ...

Protein-protein and protein-peptide recognition are among the most important processes that make signal transmission and transduction possible in the cell. The theoretical approaches in the study of these processes from a structural and thermodynamic viewpoint have focused on methods and bioinformatic procedures aimed at modelling, predicting, and characterizing the interface between the interacting proteins. Due to the complexity and the dimension of these kinds of system, the use of experimental data can drive progress towards a more precise model of interaction between the proteins. This information could be translated directly to a chemical structure that is able to mimic one of the interacting partners and bind to the other. In this way, small molecules can be developed as drug candidates that can enhance, modulate, or inhibit recognition phenomena in the cell that might be involved in altered pathways due to pathological conditions such as the formation and growth of amyloid fibrils, apoptosis regulation, chaperone-client interaction, tumor angiogenesis, and virus capsid formation.

This Research Topic will focus on the development and application of novel computational methods for drug design of small molecules for the targeting of protein-protein interfaces. To fit within the scope of the journal, all computational studies must demonstrate a clear use in medicinal chemistry through comparison with experimental data. We welcome Original Research, Perspective, and Review articles on the following topics:

• target identification: detection of druggable interfaces or hotspot and binding site identification
• virtual screening and docking for protein interfaces
• exploration of conformational dynamics of binding surfaces
• computational-experimental integration
• class of ligands/targets/interactions:
• peptide-based inhibitors
• intrinsically disorder protein and protein regions
• capsid proteins
• chaperone-client inhibitors
• antimicrobial peptide
• challenges and potential breakthroughs


Keywords: Protein – protein interface, drug discovery, theoretical approaches, computational methods


Important Note: All contributions to this Research Topic must be within the scope of the section and journal to which they are submitted, as defined in their mission statements. Frontiers reserves the right to guide an out-of-scope manuscript to a more suitable section or journal at any stage of peer review.

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Submission Deadlines

18 June 2020 Manuscript

Participating Journals

Manuscripts can be submitted to this Research Topic via the following journals:

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Topic Editors

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Submission Deadlines

18 June 2020 Manuscript

Participating Journals

Manuscripts can be submitted to this Research Topic via the following journals:

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