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Pharmaceuticals
Special Issues
Design, Synthesis and Development of Novel Antiviral Agents
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Design, Synthesis and Development of Novel Antiviral Agents

A special issue of Pharmaceuticals (ISSN 1424-8247). This special issue belongs to the section "Medicinal Chemistry".

Deadline for manuscript submissions: 20 August 2025 | Viewed by 3455

Special Issue Editor

Dr. Antonio Lupia

E-Mail Website
Guest Editor
Dipartimento di Scienze della Vita e dell’Ambiente (DiSVA), Università degli Studi di Cagliari, Cittadella Universitaria di Monserrato, 09124 Cagliari, Italy
Interests: computational chemist; antiviral design, identification, development; antiviral drugs
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

The increase in infectious diseases related to emerging viruses (or the re-emergence of old ones) is still a "Hot Topic" nowadays [1]. Over the last four years, we have extensively discussed the most recent advances in the antiviral agents of SARS-CoV-2 and related coronaviruses (SARS and MERS). However, it is essential to underline that many other viruses are dangerous to human health. In this regard, the World Health Organization (WHO) released a list of pathogens that could cause future pandemics and outbreaks, recommending the scientific community to invest in research [2,3]. From this perspective, it is appropriate to keep up with and underline the progress made to date in the Design and Synthesis of new antiviral drugs, as well as the importance of in silico computational methodologies in the Development of antiviral drug discovery.

This Special Issue aims to collect original contributions and reviews that delve into the most recent research results related to the Design, Synthesis and Development of Novel Antiviral Agents to overcome the emergency of future viral outbreaks.       

We welcome original research, review, mini-review and perspective articles on themes including, but not limited to, the following:

  1. Rational design and synthesis;
  2. In silico drug design;
  3. Multi-target rational drug design;
  4. Drug repurposing proposals;
  5. Machine learning and deep learning in drug design in the antiviral field.

We invite authors to submit original manuscripts addressing all aspects of this topic.

References

  1. De Clercq E. Antivirals: Past, present and future. Biochem Pharmacol. 2013, 85, 727–744. doi:10.1016/j.bcp.2012.12.011.
  2. www.who.int/news/item/21-11-2022-who-to-identify-pathogens-that-could-cause-future-outbreaks-and-pandemics.
  3. www.who.int/activities/prioritizing-diseases-for-research-and-development-in-emergency-contexts.

Dr. Antonio Lupia
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 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. Pharmaceuticals 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 2900 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.

Keywords

  • viruses
  • emerging viral diseases
  • infectious diseases
  • antiviral agents
  • small molecules
  • structure−activity relationship (SAR) studies
  • drug design (DD) and synthesis
  • computer-aided drug discovery (CADD)
  • medicinal chemistry

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Further information on MDPI's Special Issue policies can be found here.

Published Papers (2 papers)

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15 pages, 6390 KiB  
Article
Identification of Furin Protease Small-Molecule Inhibitor with a 1,3-Thiazol-2-ylaminosulfonyl Scaffold
by Anja Kolarič, Vid Ravnik, Sara Štumpf Horvat, Marko Jukič and Urban Bren
Pharmaceuticals 2025, 18(2), 273; https://doi.org/10.3390/ph18020273 - 19 Feb 2025
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Abstract
Background: Proteolytic cleavage of inactive pathogen proteins by furin is critical for their entry into human cells, and thus furin cleavage of the SARS-CoV-2 spike protein was identified as a prerequisite for virus binding and the subsequent infection of human cells in the [...] Read more.
Background: Proteolytic cleavage of inactive pathogen proteins by furin is critical for their entry into human cells, and thus furin cleavage of the SARS-CoV-2 spike protein was identified as a prerequisite for virus binding and the subsequent infection of human cells in the recent COVID-19 pandemic. We report a water-aware structure-based protease inhibitor design study. Methods: Our efforts focused on the biological evaluation of small molecule inhibitors that emerged from a conserved water-aware virtual screening campaign of a library of compounds that shared structural or physicochemical properties with known furin inhibitors exhibiting newly recognized binding modes. Results: We identified a novel small-molecule furin protease inhibitor with a 1,3-thiazol-2-ylaminosulfonyl scaffold. Namely, the compound N-[4-(1,3-thiazol-2-ylaminosulfonyl)phenyl]-3-{(E)-5-[(2-methoxyphenyl)methylene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}propionamide showed an IC50 value of 17.58 μM, comparable to other published inhibitors. Conclusions: This compound could represent a starting point for the further design and development of non-peptidic, small-molecule furin inhibitors that could assist in furin cleavage studies and coronaviral pathogenesis. Full article
(This article belongs to the Special Issue Design, Synthesis and Development of Novel Antiviral Agents)
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18 pages, 3106 KiB  
Article
A Dynamic and Effective Peptide-Based Strategy for Promptly Addressing Emerging SARS-CoV-2 Variants of Concern
by Michela Murdocca, Isabella Romeo, Gennaro Citro, Andrea Latini, Federica Centofanti, Antonella Bugatti, Francesca Caccuri, Arnaldo Caruso, Francesco Ortuso, Stefano Alcaro, Federica Sangiuolo and Giuseppe Novelli
Pharmaceuticals 2024, 17(7), 891; https://doi.org/10.3390/ph17070891 - 4 Jul 2024
Cited by 2 | Viewed by 2330
Abstract
Genomic surveillance based on sequencing the entire genetic code of SARS-CoV-2 involves monitoring and studying genetic changes and variations in disease-causing organisms such as viruses and bacteria. By tracing the virus, it is possible to prevent epidemic spread in the community, ensuring a [...] Read more.
Genomic surveillance based on sequencing the entire genetic code of SARS-CoV-2 involves monitoring and studying genetic changes and variations in disease-causing organisms such as viruses and bacteria. By tracing the virus, it is possible to prevent epidemic spread in the community, ensuring a ‘precision public health’ strategy. A peptide-based design was applied to provide an efficacious strategy that is able to counteract any emerging viral variant of concern dynamically and promptly to affect the outcomes of a pandemic at an early stage while waiting for the production of the anti-variant-specific vaccine, which require longer times. The inhibition of the interaction between the receptor-binding domain (RBD) of the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) and one of the cellular receptors (DPP4) that its receptors routinely bind to infect human cells is an intriguing therapeutic approach to prevent the virus from entering human cells. Among the other modalities developed for this purpose, peptides surely offer unique advantages, including ease of synthesis, serum stability, low immunogenicity and toxicity, and small production and distribution chain costs. Here, we obtained a potent new inhibitor based on the rearrangement of a previously identified peptide that has been rationally designed on a cell dipeptidyl peptidase 4 (DPP4) sequence, a ubiquitous membrane protein known to bind the RBD-SPIKE domain of the virus. This novel peptide (named DPP4-derived), conceived as an endogenous “drug”, is capable of targeting the latest tested variants with a high affinity, reducing the VSV* DG-Fluc pseudovirus Omicron’s infection capacity by up to 14%, as revealed by in vitro testing in human Calu-3 cells. Surface plasmon resonance (SPR) confirmed the binding affinity of the new DPP4-derived peptide with Omicron variant RBD. Full article
(This article belongs to the Special Issue Design, Synthesis and Development of Novel Antiviral Agents)
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