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Antiviral Drugs Discovery
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Antiviral Drugs Discovery

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: closed (20 March 2026) | Viewed by 6216

Special Issue Editor

Prof. Dr. Dongwei Kang

E-Mail Website
Guest Editor
Department of Medicinal Chemistry, Key Laboratory of Chemical Biology (Ministry of Education), School of Pharmaceutical Sciences, Shandong University, Ji'nan 250012, China
Interests: drug discovery; drug design; antiviral; HIV-1/AIDS
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Viral diseases seriously threaten global public health security and human life. AIDS, hepatitis B virus, influenza, SARS-CoV-2, and monkeypox have caused severe global public health problems. The rapid emergence of drug-resistant strains has greatly reduced the clinical efficacy of the approved drugs and has become a serious challenge in antiviral therapy. Therefore, developing broad-spectrum and highly effective antiviral drugs is an essential and urgent research topic in response to existing drug resistance and possible new viral infections in the future.

We welcome high-quality articles for submission to this Special Issue on topics including but not limited to the following:

  • The synthesis and biological evaluation of highly effective antiviral drugs against drug resistance;
  • Broad-spectrum antiviral inhibitors;
  • Antiviral immune modulators;
  • New technologies and methods in antiviral agent discovery;
  • Antiviral drugs with novel mechanisms and targets.

Prof. Dr. Dongwei Kang
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 250 words) can be sent to the Editorial Office for assessment.

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. International Journal of Molecular Sciences is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. There is an Article Processing Charge (APC) for publication in this open access journal. For details about the APC please see here. 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

  • antiviral agents
  • organic synthesis and medicinal chemistry
  • biological activity
  • drug design and computational chemistry
  • drug discovery and development

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

Published Papers (5 papers)

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Research

22 pages, 9806 KB  
Article
Identification of a Potential Dual-Target Candidate Against RSV F Protein and 15-LOX from TCMSP: Integrating Virtual Screening, Molecular Dynamics, and Experimental Evaluation
by Xinyi Zhou, Haitao Du, Cheng Wang, Mengru Zhang, Xiaoyan Ding, Yi Wang, Zhonghao Fan and Ping Wang
Int. J. Mol. Sci. 2026, 27(8), 3448; https://doi.org/10.3390/ijms27083448 (registering DOI) - 12 Apr 2026
Abstract
Respiratory syncytial virus (RSV) is a major pathogen responsible for severe lower respiratory tract infections in infants, the elderly, and immunocompromised individuals. Because the RSV F protein mediates viral entry and 15-lipoxygenase (15-LOX) amplifies virus-induced inflammatory responses, dual targeting of these proteins may [...] Read more.
Respiratory syncytial virus (RSV) is a major pathogen responsible for severe lower respiratory tract infections in infants, the elderly, and immunocompromised individuals. Because the RSV F protein mediates viral entry and 15-lipoxygenase (15-LOX) amplifies virus-induced inflammatory responses, dual targeting of these proteins may provide both antiviral and anti-inflammatory benefits. In this study, we combined computational prediction with experimental validation to identify natural dual-target inhibitors from the Traditional Chinese Medicine Systems Pharmacology Database (TCMSP). A total of 13,131 natural compounds were screened by drug-likeness evaluation, molecular docking, ADME assessment, and molecular dynamics simulations, yielding 31 potential dual-target candidates with favorable drug-like properties. Among them, rhoeadine (MOL001473) maintained stable binding conformations with both targets throughout 100 ns simulations. In BEAS-2B cells, rhoeadine exhibited significant anti-RSV activity (EC50 = 1.82 µM), low cytotoxicity (IC50 = 34.50 µM), and a selectivity index (SI) of 18.97. Time-of-addition experiments suggested that rhoeadine primarily acts at the early stage of viral infection. Additionally, ELISA results indicated that rhoeadine significantly inhibited RSV-induced secretion of CCL5 and IL-6, highlighting its anti-inflammatory potential. In summary, this study identified rhoeadine as a promising natural compound with antiviral and anti-inflammatory activities against RSV. Computational analyses suggested its potential association with RSV F protein and 15-LOX, although direct target-level validation is still required. Full article
(This article belongs to the Special Issue Antiviral Drugs Discovery)
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26 pages, 2843 KB  
Article
Stalling the Enemy: Targeting Nsp13 for Next-Generation SARS-CoV-2 Antivirals
by Jose M. Castro, Ryan L. Slack, Yee T. Ong, Huanchun Zhang, Levi B. Gifford, Valentine V. Courouble, Riley M. Aiken, Vishal Shankar, Timothy R. O’Leary, Patrick R. Griffin, Shuiyun Lan, Yuhong Du, Haian Fu and Stefan G. Sarafianos
Int. J. Mol. Sci. 2026, 27(6), 2587; https://doi.org/10.3390/ijms27062587 - 11 Mar 2026
Viewed by 510
Abstract
The SARS-CoV-2 public health challenges have highlighted the urgent need for coronavirus-targeting life-saving therapeutics. Given the emergence of drug-resistant strains, the development of antivirals against viral proteins beyond the commonly targeted main protease or RNA-dependent RNA polymerase is critical. The SARS-CoV-2 nonstructural protein [...] Read more.
The SARS-CoV-2 public health challenges have highlighted the urgent need for coronavirus-targeting life-saving therapeutics. Given the emergence of drug-resistant strains, the development of antivirals against viral proteins beyond the commonly targeted main protease or RNA-dependent RNA polymerase is critical. The SARS-CoV-2 nonstructural protein 13 (nsp13) is a highly conserved RNA helicase and an essential component of the viral replication–transcription complex (RTC). It unwinds double-stranded RNA to facilitate viral transcription and replication, making it a strong target for drug development. To identify nsp13 inhibitors, we used an ultra-high-throughput nucleic acid unwinding assay to screen a library of FDA-approved drugs and bioactive compounds. We identified forty inhibitors with IC50 values ranging from 1.4 to 10 μM. Ten were further selected for biochemical and biophysical characterization. Four of these are bound to nsp13 without interacting with the nucleic acid substrate and without inhibiting the ATPase activity of nsp13. Hydrogen–deuterium exchange coupled with Mass Spectrometry (HDX-MS) studies show compound binding causes differential exchange in two regions of nsp13. Furthermore, these compounds have antiviral activity against infectious SARS-CoV-2 in multiple cell lines, with cytotoxicity affecting, in some cases, the apparent antiviral effect. Future optimization efforts could help develop therapeutics against SARS-CoV-2 and other potential coronavirus threats. Full article
(This article belongs to the Special Issue Antiviral Drugs Discovery)
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Graphical abstract

19 pages, 2535 KB  
Article
Tricyclic Pyrrole-Based Compounds as Zika Virus Inhibitors
by Gabriele Murineddu, Erika Plicanti, Paola Corona, Carlo Di Marzo, Battistina Asproni, Ilenia Lupinu, Giulia Lottini, Sandra Piras and Antonio Carta
Int. J. Mol. Sci. 2026, 27(5), 2306; https://doi.org/10.3390/ijms27052306 - 28 Feb 2026
Viewed by 364
Abstract
A small library of 23 pyrrole-based tricyclic derivatives bearing bulky amine moieties was synthesized, and all were evaluated for their antiviral activities against ZIKV and SARS-CoV. Three compounds, derivatives 2g, 2h and 2j, elicited interesting activity against ZIKV: compound 2g, [...] Read more.
A small library of 23 pyrrole-based tricyclic derivatives bearing bulky amine moieties was synthesized, and all were evaluated for their antiviral activities against ZIKV and SARS-CoV. Three compounds, derivatives 2g, 2h and 2j, elicited interesting activity against ZIKV: compound 2g, containing a bornylamine residue, showed the best activity against Huh-7 cells with EC50 and CC50 values of 0.4 μM and 230.5 μM, respectively, and a Selectivity Index (SI) of 501. All three compounds reduce ZIKV yield primarily by impairing viral protein. Full article
(This article belongs to the Special Issue Antiviral Drugs Discovery)
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19 pages, 3146 KB  
Article
Optimization of SARS-CoV-2 Mpro Inhibitors by a Structure-Based Multilevel Virtual Screening Method
by Lanlan Jing, Fabao Zhao, Lin Zheng, Bairu Meng, Shenghua Gao, Manon Laporte, Dirk Jochmans, Steven De Jonghe, Johan Neyts, Peng Zhan, Dongwei Kang and Xinyong Liu
Int. J. Mol. Sci. 2025, 26(2), 670; https://doi.org/10.3390/ijms26020670 - 14 Jan 2025
Cited by 2 | Viewed by 2972
Abstract
With the aim of developing novel anti-SARS-CoV-2 drugs to address the ongoing evolution and emergence of drug-resistant strains, the reported SARS-CoV-2 Mpro inhibitor WU-04 was selected as a lead to find novel, highly potent, and broad-spectrum inhibitors. Using a fragment-based multilevel virtual [...] Read more.
With the aim of developing novel anti-SARS-CoV-2 drugs to address the ongoing evolution and emergence of drug-resistant strains, the reported SARS-CoV-2 Mpro inhibitor WU-04 was selected as a lead to find novel, highly potent, and broad-spectrum inhibitors. Using a fragment-based multilevel virtual screening strategy, 15 hit compounds were identified and subsequently synthesized. Among them, A5 (IC50 = 1.05 μM), A6 (IC50 = 1.08 μM), and A9 (IC50 = 0.154 μM) demonstrated potent SARS-CoV-2 Mpro inhibition comparable to or slightly weaker than WU-04. Antiviral activity evaluations revealed that compound A9 exhibited the strongest antiviral activity with an EC50 value of 0.18 μM, quite comparable to the marketed drug Nirmatrelvir (EC50 = 0.123 μM) and inferior to WU-04 (EC50 = 0.042 μM). Molecular dynamics simulations elucidated the key interactions between compounds A5, A6, A9, and the binding pocket of SARS-CoV-2 Mpro, providing valuable insights into their mechanisms of action. These findings identify compound A9 as a promising lead for anti-SARS-CoV-2 drug development. Full article
(This article belongs to the Special Issue Antiviral Drugs Discovery)
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18 pages, 2776 KB  
Article
Immune Modulatory Profile of the Pateamines PatA and Des-Methyl Des-Amino PatA
by Susanne Schiffmann, Marina Henke, Sophie Brünner, Alexandre Bennett, Yassin Yagubi, Francesca Magari, Michael J. Parnham and Arnold Grünweller
Int. J. Mol. Sci. 2024, 25(21), 11430; https://doi.org/10.3390/ijms252111430 - 24 Oct 2024
Viewed by 1570
Abstract
Pateamines act as inhibitors of the RNA helicase eIF4A and exhibit antiviral and anticancer properties. Recently, we observed that inhibition of eIF4A by rocaglates affects the immune response. To investigate whether the observed immunomodulatory effects are specific to rocaglates or the inhibition of [...] Read more.
Pateamines act as inhibitors of the RNA helicase eIF4A and exhibit antiviral and anticancer properties. Recently, we observed that inhibition of eIF4A by rocaglates affects the immune response. To investigate whether the observed immunomodulatory effects are specific to rocaglates or the inhibition of eIF4A, a comprehensive study was conducted on the influence of pateamines that exhibit the same inhibitory mode of action as rocaglates on various immune cells. The effects of pateamine A (PatA) and des-methyl des-amino pateamine A (DMDA) on the expression of surface markers, release of cytokines, cell proliferation, inflammatory mediators and metabolic activity in primary human monocyte-derived macrophages (MdM), T cells and B cells were assessed. Additionally, safety and bioavailability profiles were determined. DMDA revealed almost no immunomodulatory effects within the tested concentration range of 0.5–5 nM. PatA reduced B cell activation, as shown by reduced immune globulin release and decreased chemokine release from macrophages, while T cell function remained unaffected. Both DMDA and PatA showed low permeability in Caco-2 and Calu-3 cell barrier assays and no mutagenic potential. However, 10 nM PatA exhibited genotoxic potential, as shown by the micronucleus assay. In conclusion, DMDA had a good safety profile but exhibited low permeability, whereas PatA had a poor safety profile and also low permeability. The observed immunomodulatory effects of elF4A inhibitors on B cells appear to be target-specific. Full article
(This article belongs to the Special Issue Antiviral Drugs Discovery)
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