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Structural Characterization of Proteins and Nucleic Acids in Complex with Drugs and Fragments for Structure Guided Drug Development

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Medicinal Chemistry".

Deadline for manuscript submissions: closed (31 March 2022) | Viewed by 615

Special Issue Editors

Department of Chemical Sciences, University of Naples Federico II, Complesso Universitario di Monte Sant'Angelo, Naples, Italy
Interests: nanosystems; drug delivery; biomacromolecular interactions; biomembranes
Special Issues, Collections and Topics in MDPI journals
Department of Pharmaceutical and Biological Chemistry, UCL School of Pharmacy, London, UK
Interests: structural biology; nucleic acid topology; quadruplexes; cancer theraputic agents; crystallography; protein/DNA interactions

Special Issue Information

Dear Colleagues,

The elucidation of the structure of biological macromolecules and their complexes continues to provide powerful insights for the development of drugs: detailed information on binding sites, definition of structure–activity relationships, and the analysis of intermolecular interactions all allow for the rational design and improvement as well as discovery of drugs and the virtual screening of existing libraries of molecules against a desired target.

Over the years, structure-guided drug development, first based on structural elucidation of target-drug complexes, evolved in the screening of large chemical libraries (high-throughput screening) against a desired target, and finally in fragment screening, focused on the binding of small molecules to identify hot-spots, define fragment–target interactions, and subsequently elaborate them into larger molecules with high affinity.

This Special Issue of Molecules “Structural Characterization of Proteins and Nucleic Acids in Complex with Drugs and Fragments for Structure Guided Drug Development” aims to gather original contributions, letters, and review articles describing recent advances in structure-based drug development and discovery.

Topics will include the structural characterization of proteins and nucleic acids in complex with drugs and fragments by means of experimental techniques (NMR, X-ray crystallography) or computational approaches. This Special Issue welcomes contributions describing results obtained with new libraries and programs and advanced approaches specifically developed by synchrothron facilities.

Dr. Irene Russo Krauss
Dr. Gary Nigel Parkinson
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at 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 submissions that pass pre-check are 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 single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Molecules is an international peer-reviewed open access semimonthly 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 2700 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.


  • Intermolecular interactions
  • Binding sites
  • Fragment-based drug discovery
  • High-throughput screening
  • Structure-guided drug optimization
  • Structure–function relationships
  • Synchrotron facilities

Published Papers

There is no accepted submissions to this special issue at this moment.
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