Special Issue "Deciphering Toxin-Mediated Host-Pathogen Interactions at the Atomic Level: Joint Use of Structural Biology, Bioinformatics and Molecular Modeling"

A special issue of Toxins (ISSN 2072-6651). This special issue belongs to the section "Bacterial Toxins".

Deadline for manuscript submissions: 28 February 2022.

Special Issue Editor

Dr. Thérèse Malliavin
E-Mail Website
Guest Editor
Unité de Bioinformatique Structurale, Institut Pasteur and CNRS UMR3528, 75015 Paris, France
Interests: structural bioinformatics; molecular modeling; biomolecular structure calculation; molecular dynamics; host–pathogen interactions; bacterial toxins

Special Issue Information

Dear Colleagues,

The mode of action of numerous toxins, harmful substances produced within living cells or organisms by many pathogens, is mostly known at the cellular level. High-resolution structures, determined by X-ray crystallography, nuclear magnetic resonance (NMR) or electronic microscopy, give information on the molecular events underlying host–pathogen interaction. Nevertheless, the structures corresponding to interaction events essential for the toxin action on the host are not always available. A specific obstacle is that toxins display important interactions with oligosaccharides and/or lipids, which are difficult to observe in structural biology due to their internal flexibility and their chemical polymorphism. In the frame of the difficulties encountered by high-resolution structural biology, biophysical low-resolution techniques, for example, fluorescence, represent an alternative. Overall, the lack of high-resolution structural information hampers the understanding of the toxin action, as well as the rational development of countermeasures against toxins. Joint use of structural biology and bioinformatics approaches are thus essential for obtaining information on the atomic interactions between toxins and host biomolecules. Starting from known high-resolution structures, bioinformatics analysis of biomolecular interactions and drug screening also permits proposing compounds blocking host–pathogen interaction. 

Dr. Thérèse Malliavin
Guest Editor

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All papers will be peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a double-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Toxins is an international peer-reviewed open access monthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2400 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.


  • molecular dynamics simulations
  • biomolecular interactions
  • drug screening
  • structural biology
  • bioinformatics

Published Papers

This special issue is now open for submission.
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