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Antiviral Drug Targets: Structure, Function, and Drug Design 2.0
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Antiviral Drug Targets: Structure, Function, and Drug Design 2.0

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 (28 April 2024) | Viewed by 5315

Special Issue Editors

Dr. Mattia Mori

E-Mail Website
Guest Editor
Department of Biotechnology, Chemistry and Pharmacy, University of Siena, Siena, Italy
Interests: computational medicinal chemistry; molecular dynamics; zinc-binding proteins; natural products; cancer; viral infections; molecular modeling
Special Issues, Collections and Topics in MDPI journals
Dr. Ilaria Vicenti

E-Mail Website
Guest Editor
Department of Medical Biotechnologies, University of Siena, Siena, Italy
Interests: flaviviruses; antivirals; cell-based viral assays; drug resistance; HIV-1, SARS-COV-2
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Today, viral infections represent a serious health and social problem, as underlined by the current coronavirus pandemic. Several other viruses (e.g., Ebola, Zika, West Nile, Dengue, and Chikungunya virus) for which drugs or vaccines might not be available represent a concrete risk of epidemics. Antiviral drug design requires contributions from different disciplines: characterization of the virus type, elucidation of structural features of macromolecular targets, and understanding of the mechanisms of viral replication into the host 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 integrated combinations of them.

This Special Issue collects recent findings on antiviral drug targets with a focus on structural and functional elucidations, and drug design. The submission of original research papers and reviews on this broad and relevant topic is warmly welcome.

Dr. Mattia Mori
Dr. Ilaria Vicenti
Guest Editors

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. 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

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

Related Special Issue

Published Papers (5 papers)

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Research

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16 pages, 2902 KiB  
Article
Exploring the Antiviral Potential of Natural Compounds against Influenza: A Combined Computational and Experimental Approach
by Vladimir Perovic, Kristina Stevanovic, Natalya Bukreyeva, Slobodan Paessler, Junki Maruyama, Sergi López-Serrano, Ayub Darji, Milan Sencanski, Draginja Radosevic, Simone Berardozzi, Bruno Botta, Mattia Mori and Sanja Glisic
Int. J. Mol. Sci. 2024, 25(9), 4911; https://doi.org/10.3390/ijms25094911 - 30 Apr 2024
Viewed by 202
Abstract
The influenza A virus nonstructural protein 1 (NS1), which is crucial for viral replication and immune evasion, has been identified as a significant drug target with substantial potential to contribute to the fight against influenza. The emergence of drug-resistant influenza A virus strains [...] Read more.
The influenza A virus nonstructural protein 1 (NS1), which is crucial for viral replication and immune evasion, has been identified as a significant drug target with substantial potential to contribute to the fight against influenza. The emergence of drug-resistant influenza A virus strains highlights the urgent need for novel therapeutics. This study proposes a combined theoretical criterion for the virtual screening of molecular libraries to identify candidate NS1 inhibitors. By applying the criterion to the ZINC Natural Product database, followed by ligand-based virtual screening and molecular docking, we proposed the most promising candidate as a potential NS1 inhibitor. Subsequently, the selected natural compound was experimentally evaluated, revealing measurable virus replication inhibition activity in cell culture. This approach offers a promising avenue for developing novel anti-influenza agents targeting the NS1 protein. Full article
(This article belongs to the Special Issue Antiviral Drug Targets: Structure, Function, and Drug Design 2.0)
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18 pages, 11466 KiB  
Article
A New Derivative of Retro-2 Displays Antiviral Activity against Respiratory Syncytial Virus
by Adrien Le Rouzic, Jenna Fix, Robin Vinck, Sandrine Kappler-Gratias, Romain Volmer, Franck Gallardo, Jean-François Eléouët, Mathilde Keck, Jean-Christophe Cintrat, Julien Barbier, Daniel Gillet and Marie Galloux
Int. J. Mol. Sci. 2024, 25(1), 415; https://doi.org/10.3390/ijms25010415 - 28 Dec 2023
Viewed by 728
Abstract
Human respiratory syncytial virus (hRSV) is the most common cause of bronchiolitis and pneumonia in newborns, with all children being infected before the age of two. Reinfections are very common throughout life and can cause severe respiratory infections in the elderly and immunocompromised [...] Read more.
Human respiratory syncytial virus (hRSV) is the most common cause of bronchiolitis and pneumonia in newborns, with all children being infected before the age of two. Reinfections are very common throughout life and can cause severe respiratory infections in the elderly and immunocompromised adults. Although vaccines and preventive antibodies have recently been licensed for use in specific subpopulations of patients, there is still no therapeutic treatment commonly available for these infections. Here, we investigated the potential antiviral activity of Retro-2.2, a derivative of the cellular retrograde transport inhibitor Retro-2, against hRSV. We show that Retro-2.2 inhibits hRSV replication in cell culture and impairs the ability of hRSV to form syncytia. Our results suggest that Retro-2.2 treatment affects virus spread by disrupting the trafficking of the viral de novo synthetized F and G glycoproteins to the plasma membrane, leading to a defect in virion morphogenesis. Taken together, our data show that targeting intracellular transport may be an effective strategy against hRSV infection. Full article
(This article belongs to the Special Issue Antiviral Drug Targets: Structure, Function, and Drug Design 2.0)
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16 pages, 1500 KiB  
Article
Synthesis and Antiviral and Antitumor Activities of Novel 18β-Glycyrrhetinic Acid Derivatives
by Bo-Wen Pan, Liang-Liang Zheng, Yang Shi, Zhang-Chao Dong, Ting-Ting Feng, Jian Yang, Ying Wei and Ying Zhou
Int. J. Mol. Sci. 2023, 24(19), 15012; https://doi.org/10.3390/ijms241915012 - 09 Oct 2023
Cited by 1 | Viewed by 1007
Abstract
A series of novel derivatives of 18β-glycyrrhetinic acid (GA) were synthesized by introducing aromatic or heterocyclic structures to extend the side chain, thereby enhancing their interaction with amino acid residues in the active pocket of the target protein. These compounds were [...] Read more.
A series of novel derivatives of 18β-glycyrrhetinic acid (GA) were synthesized by introducing aromatic or heterocyclic structures to extend the side chain, thereby enhancing their interaction with amino acid residues in the active pocket of the target protein. These compounds were structurally characterized using 1H NMR, 13C NMR, and HRMS. The compounds were subsequently evaluated for their inhibitory effects on HIV-1 protease and cell viability in the human cancer cell lines K562 and HeLa and the mouse cancer cell line CT26. Towards HIV-1 protease, compounds 28 and 32, which featured the introduction of heterocyclic moieties at the C3 position of GA, exhibited the highest inhibition, with inhibition rates of 76% and 70.5%, respectively, at 1 mg/mL concentration. Further molecular docking suggests that a 3-substituted polar moiety would be likely to enhance the inhibitory activity against HIV-1 protease. As for the anti-proliferative activities of the GA derivatives, incorporation of a thiazole heterocycle at the C3- position in compound 29 significantly enhanced the effect against K562 cells with an IC50 value of 8.86 ± 0.93 µM. The introduction of electron-withdrawing substituents on the C3-substituted phenyl ring augmented the anti-proliferative activity against Hela and CT26 cells. Compound 13 exhibited the highest inhibitory activity against Hela cells with an IC50 value of 9.89 ± 0.86 µM, whereas compound 7 exerted the strongest inhibition against CT26 cells with an IC50 value of 4.54 ± 0.37 µM. These findings suggest that further modification of GA is a promising path for developing potent novel anti-HIV and anticancer therapeutics. Full article
(This article belongs to the Special Issue Antiviral Drug Targets: Structure, Function, and Drug Design 2.0)
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18 pages, 4821 KiB  
Article
The Immunosuppressive Roles of PD-L1 during Influenza A Virus Infection
by Hongya Ning, Shih-Hsin Chiu, Xiaodong Xu, Yanmei Ma, Ji-Long Chen and Guihong Yang
Int. J. Mol. Sci. 2023, 24(10), 8586; https://doi.org/10.3390/ijms24108586 - 11 May 2023
Cited by 1 | Viewed by 1779
Abstract
The clinical benefits of targeting programmed death-ligand 1 (PD-L1) in various cancers represent a strategy for the treatment of immunosuppressive diseases. Here, it was demonstrated that the expression levels of PD-L1 in cells were greatly upregulated in response to H1N1 influenza A virus [...] Read more.
The clinical benefits of targeting programmed death-ligand 1 (PD-L1) in various cancers represent a strategy for the treatment of immunosuppressive diseases. Here, it was demonstrated that the expression levels of PD-L1 in cells were greatly upregulated in response to H1N1 influenza A virus (IAV) infection. Overexpression of PD-L1 promoted viral replication and downregulated type-I and type-III interferons and interferon-stimulated genes. Moreover, the association between PD-L1 and Src homology region-2, containing protein tyrosine phosphatase (SHP2), during IAV/H1N1 infection was analyzed by employing the SHP2 inhibitor (SHP099), siSHP2, and pNL-SHP2. The results showed that the expressions of PD-L1 mRNA and protein were decreased under SHP099 or siSHP2 treatment, whereas the cells overexpressing SHP2 exhibited the opposite effects. Additionally, the effects of PD-L1 on the expression of p-ERK and p-SHP2 were investigated in PD-L1-overexpressed cells following WSN or PR8 infection, determining that the PD-L1 overexpression led to the decreased expression of p-SHP2 and p-ERK induced by WSN or PR8 infection. Taken together, these data reveal that PD-L1 could play an important role in immunosuppression during IAV/H1N1 infection; thus, it may serve as a promising therapeutic target for development of novel anti-IAV drugs. Full article
(This article belongs to the Special Issue Antiviral Drug Targets: Structure, Function, and Drug Design 2.0)
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Review

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22 pages, 4443 KiB  
Review
The Integrase: An Overview of a Key Player Enzyme in the Antiviral Scenario
by Gioele Renzi, Fabrizio Carta and Claudiu T. Supuran
Int. J. Mol. Sci. 2023, 24(15), 12187; https://doi.org/10.3390/ijms241512187 - 29 Jul 2023
Cited by 2 | Viewed by 1033
Abstract
Integration of a desossiribonucleic acid (DNA) copy of the viral ribonucleic acid (RNA) into host genomes is a fundamental step in the replication cycle of all retroviruses. The highly conserved virus-encoded Integrase enzyme (IN; EC 2.7.7.49) catalyzes such a process by means of [...] Read more.
Integration of a desossiribonucleic acid (DNA) copy of the viral ribonucleic acid (RNA) into host genomes is a fundamental step in the replication cycle of all retroviruses. The highly conserved virus-encoded Integrase enzyme (IN; EC 2.7.7.49) catalyzes such a process by means of two consecutive reactions named 3′-processing (3-P) and strand transfer (ST). The Authors report and discuss the major discoveries and advances which mainly contributed to the development of Human Immunodeficiency Virus (HIV) -IN targeted inhibitors for therapeutic applications. All the knowledge accumulated over the years continues to serve as a valuable resource for the design and development of effective antiretroviral drugs. Full article
(This article belongs to the Special Issue Antiviral Drug Targets: Structure, Function, and Drug Design 2.0)
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