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Antiviral Drug Targets: Structure, Function, and Drug Design—3rd Edition

A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Molecular Pharmacology".

Deadline for manuscript submissions: 31 October 2025 | Viewed by 367

Special Issue Editors


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Guest Editor
Department of Biotechnology, Chemistry and Pharmacy, University of Siena, via Aldo Moro 2, 53100 Siena, Italy
Interests: zinc-binding proteins; medicinal chemistry; molecular dynamics; virtual screening; natural products; antiviral agents; anticancer agents; chemoinformatics; computational structural biology; lead optimization
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Guest Editor
Department of Medical Biotechnologies, University of Siena, Siena, Italy
Interests: flaviviruses; HIV-1; SARS-COV-2; antivirals; cell-based viral assays; drug resistance, live virus neutralization
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Today, viral infections present a serious health and social problem, as underlined by the recent coronavirus pandemic. Several other viruses (e.g., Ebola, Zika, West Nile, Dengue, and Chikungunya virus) which lack available drugs or vaccines also present a concrete risk of epidemic spread. Antiviral drug design adopts contributions from different disciplines—characterization of virus type, elucidation of structural features of macromolecular targets, and understanding of the mechanisms of viral replication in the host— to notably accelerate the identification of suitable drug targets. Antiviral agents are designed and optimized accordingly, through multiple techniques including computational, chemical, biochemical, biophysical, and biological studies, as well as through integrated combinations of these methods.

This Special Issue collates recent findings on antiviral drug targets, with a focus on structural and functional elucidations and drug design. Submissions of original research papers and reviews within this broad and relevant field are welcome.

Dr. Mattia Mori
Dr. Ilaria Vicenti
Guest Editors

Manuscript Submission Information

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Keywords

  • viral infections
  • drug design
  • protein structures
  • functional studies
  • viruses
  • antiviral drugs

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Published Papers (1 paper)

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Research

13 pages, 645 KiB  
Article
Influenza a Virus Inhibition: Evaluating Computationally Identified Cyproheptadine Through In Vitro Assessment
by Sanja Glisic, Kristina Stevanovic, Andrej Perdih, Natalya Bukreyeva, Junki Maruyama, Vladimir Perovic, Sergi López-Serrano, Ayub Darji, Draginja Radosevic, Milan Sencanski, Veljko Veljkovic, Bruno Botta, Mattia Mori and Slobodan Paessler
Int. J. Mol. Sci. 2025, 26(13), 5962; https://doi.org/10.3390/ijms26135962 - 21 Jun 2025
Viewed by 276
Abstract
Influenza is still a chronic global health threat, inducing a sustained search for effective antiviral therapeutics. Computational methods have played a pivotal role in developing small molecule therapeutics. In this study, we applied a combined in silico and in vitro approach to explore [...] Read more.
Influenza is still a chronic global health threat, inducing a sustained search for effective antiviral therapeutics. Computational methods have played a pivotal role in developing small molecule therapeutics. In this study, we applied a combined in silico and in vitro approach to explore the potential anti-influenza activity of cyproheptadine, a clinically used histamine H1 receptor antagonist. Virtual screening based on the average quasivalence number (AQVN) and electron–ion interaction potential (EIIP) descriptors suggests similarities between cyproheptadine and several established anti-influenza agents. The subsequent ligand-based pharmacophore screening of a focused H1 antagonist library was aligned with the bioinformatics prediction, and further experimental in vitro evaluation of cyproheptadine demonstrated its anti-influenza activity. These findings provide proof of concept for cyproheptadine’s in silico-predicted antiviral potential and underscore the value of integrating computational predictions with experimental validation. The results of the current study provide a preliminary proof of concept for the predicted anti-influenza potential based on computational analysis and emphasize the utility of integrating in silico screening with experimental validation in the early stages of drug repurposing efforts. Full article
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