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Antiviral Drug Design, Synthesis and Molecular Mechanisms
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Antiviral Drug Design, Synthesis and Molecular Mechanisms

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 (30 April 2024) | Viewed by 5128

Special Issue Editors

Prof. Dr. Xiuhai Gan

E-Mail Website
Guest Editor
State Key Laboratory Breeding Base of Green Pesticide and Agricultural Bioengineering/Key Laboratory of Green Pesticide and Agricultural Bioengineering, Ministry of Education, Guizhou University, Guiyang 550025, China
Interests: antiviral drug design and synthesis; mechanism research
Dr. Hongjian Song

E-Mail Website
Guest Editor
State Key Laboratory of Elemento-Organic Chemistry, Research Institute of Elemento-Organic Chemistry, Nankai University, Tianjin 300071, China
Interests: separation, identification, total synthesis and structure optimization of natural pesticides; design, synthesis and biological activity research of new pesticides

Special Issue Information

Dear Colleagues,

Viruses are widespread worldwide, including animal viruses, plant viruses, bacterial viruses, and so on. Viral diseases not only threaten biological health but also hinder economic development. The application of antiviral drugs plays a pivotal role in controlling viral diseases. This Topic will focus on but not be limited to host–virus interactions, discovery of natural products with antiviral activity, antiviral compounds derived from natural products, computer-aided drug design and synthesis of antiviral drugs, antiviral formulation, mechanism of action of antiviral drugs, metabolic pathway of antiviral drugs, and the development of viral disease management strategies. We welcome well-prepared manuscripts of original research, review articles, and short communications from different fields, such as chemistry, biology, biochemistry, pharmacology, medicinal chemistry, and computational chemistry to contribute to this Topic. Our goal is for this Topic to represent the current state of knowledge in the discovery of novel antiviral drugs.

Prof. Dr. Xiuhai Gan
Dr. Hongjian Song
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

  • viruses
  • drug discovery
  • natural compounds
  • computer-designed new drugs
  • structure-based drug design
  • synthetic compounds
  • structure–activity relationship
  • molecular mechanisms

Published Papers (4 papers)

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Research

16 pages, 1096 KiB  
Article
Antigenic Architecture of the H7N2 Influenza Virus Hemagglutinin Belonging to the North American Lineage
by Aleksandr V. Lyashko, Tatiana A. Timofeeva, Irina A. Rudneva, Natalia F. Lomakina, Anastasia A. Treshchalina, Alexandra S. Gambaryan, Evgenii V. Sorokin, Tatiana R. Tsareva, Simone E. Adams, Alexey G. Prilipov, Galina K. Sadykova, Boris I. Timofeev, Denis Y. Logunov and Alexander L. Gintsburg
Int. J. Mol. Sci. 2024, 25(1), 212; https://doi.org/10.3390/ijms25010212 - 22 Dec 2023
Viewed by 690
Abstract
The North American low pathogenic H7N2 avian influenza A viruses, which lack the 220-loop in the hemagglutinin (HA), possess dual receptor specificity for avian- and human-like receptors. The purpose of this work was to determine which amino acid substitutions in HA affect viral [...] Read more.
The North American low pathogenic H7N2 avian influenza A viruses, which lack the 220-loop in the hemagglutinin (HA), possess dual receptor specificity for avian- and human-like receptors. The purpose of this work was to determine which amino acid substitutions in HA affect viral antigenic and phenotypic properties that may be important for virus evolution. By obtaining escape mutants under the immune pressure of treatment with monoclonal antibodies, antigenically important amino acids were determined to be at positions 125, 135, 157, 160, 198, 200, and 275 (H3 numbering). These positions, except 125 and 275, surround the receptor binding site. The substitutions A135S and A135T led to the appearance of an N-glycosylation site at 133N, which reduced affinity for the avian-like receptor analog and weakened binding with tested monoclonal antibodies. Additionally, the A135S substitution is associated with the adaptation of avian viruses to mammals (cat, human, or mouse). The mutation A160V decreased virulence in mice and increased affinity for the human-type receptor analog. Conversely, substitution G198E, in combination with 157N or 160E, displayed reduced affinity for the human-type receptor analog. Full article
(This article belongs to the Special Issue Antiviral Drug Design, Synthesis and Molecular Mechanisms)
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16 pages, 12777 KiB  
Article
Synthesis and Biological Activity of Myricetin Derivatives Containing Pyrazole Piperazine Amide
by Fang Liu, Xiao Cao, Tao Zhang, Li Xing, Zhiling Sun, Wei Zeng, Hui Xin and Wei Xue
Int. J. Mol. Sci. 2023, 24(13), 10442; https://doi.org/10.3390/ijms241310442 - 21 Jun 2023
Cited by 4 | Viewed by 1159
Abstract
In this paper, a series of derivatives were synthesized by introducing the pharmacophore pyrazole ring and piperazine ring into the structure of the natural product myricetin through an amide bond. The structures were determined using carbon spectrum and hydrogen spectrum high-resolution mass spectrometry. [...] Read more.
In this paper, a series of derivatives were synthesized by introducing the pharmacophore pyrazole ring and piperazine ring into the structure of the natural product myricetin through an amide bond. The structures were determined using carbon spectrum and hydrogen spectrum high-resolution mass spectrometry. Biological activities of those compounds against bacteria, including Xac (Xanthomonas axonopodis pv. Citri), Psa (Pseudomonas syringae pv. Actinidiae) and Xoo (Xanthomonas oryzae pv. Oryzae) were tested. Notably, D6 exhibited significant bioactivity against Xoo with an EC50 value of 18.8 μg/mL, which was higher than the control drugs thiadiazole-copper (EC50 = 52.9 μg/mL) and bismerthiazol (EC50 = 69.1 μg/mL). Furthermore, the target compounds were assessed for their antifungal activity against ten plant pathogenic fungi. Among them, D1 displayed excellent inhibitory activity against Phomopsis sp. with an EC50 value of 16.9 μg/mL, outperforming the control agents azoxystrobin (EC50 = 50.7 μg/mL) and fluopyram (EC50 = 71.8 μg/mL). In vitro tests demonstrated that D1 possessed curative (60.6%) and protective (74.9%) effects on postharvest kiwifruit. To investigate the active mechanism of D1, its impact on SDH activity was evaluated based on its structural features and further confirmed through molecular docking. Subsequently, the malondialdehyde content of D1-treated fungi was measured, revealing that D1 could increase malondialdehyde levels, thereby causing damage to the cell membrane. Additionally, the EC50 value of D16 on P. capsici was 11.3 μg/mL, which was superior to the control drug azoxystrobin (EC50 = 35.1 μg/mL), and the scanning electron microscopy results indicated that the surface of drug-treated mycelium was ruffled, and growth was significantly affected. Full article
(This article belongs to the Special Issue Antiviral Drug Design, Synthesis and Molecular Mechanisms)
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15 pages, 5843 KiB  
Article
Novel 1,3,4-Thiadiazole Derivatives: Synthesis, Antiviral Bioassay and Regulation the Photosynthetic Pathway of Tobacco against TMV Infection
by Huanlin Zheng, Fanglin Wen, Chengzhi Zhang, Rui Luo and Zhibing Wu
Int. J. Mol. Sci. 2023, 24(10), 8881; https://doi.org/10.3390/ijms24108881 - 17 May 2023
Cited by 2 | Viewed by 1118
Abstract
Tobacco mosaic virus (TMV) is a systemic virus that poses a serious threat to crops worldwide. In the present study, a series of novel 1-phenyl-4-(1,3,4-thiadiazole-5-thioether)-1H-pyrazole-5-amine derivatives was designed and synthesized. In vivo antiviral bioassay results indicated that some of these compounds [...] Read more.
Tobacco mosaic virus (TMV) is a systemic virus that poses a serious threat to crops worldwide. In the present study, a series of novel 1-phenyl-4-(1,3,4-thiadiazole-5-thioether)-1H-pyrazole-5-amine derivatives was designed and synthesized. In vivo antiviral bioassay results indicated that some of these compounds exhibited excellent protective activity against TMV. Among the compounds, E2 (EC50 = 203.5 μg/mL) was superior to the commercial agent ningnanmycin (EC50 = 261.4 μg/mL). Observation of tobacco leaves infected with TMV-GFP revealed that E2 could effectively inhibit the spread of TMV in the host. Further plant tissue morphological observation indicated that E2 could induce the tight arrangement and alignment of the spongy mesophyll and palisade cells while causing stomatal closure to form a defensive barrier to prevent viral infection in the leaves. In addition, the chlorophyll content of tobacco leaves was significantly increased after treatment with E2, and the net photosynthesis (Pn) value was also increased, which demonstrated that the active compound could improve the photosynthetic efficiency of TMV-infected tobacco leaves by maintaining stable chlorophyll content in the leaves, thereby protecting host plants from viral infection. The results of MDA and H2O2 content determination revealed that E2 could effectively reduce the content of peroxides in the infected plants, reducing the damage to the plants caused by oxidation. This work provides an important support for the research and development of antiviral agents in crop protection. Full article
(This article belongs to the Special Issue Antiviral Drug Design, Synthesis and Molecular Mechanisms)
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14 pages, 6891 KiB  
Article
Design, Synthesis, and Anti-PVY Biological Activity of 1,3,5-Triazine Derivatives Containing Piperazine Structure
by Lian Bai, Chunle Wei, Jian Zhang and Runjiang Song
Int. J. Mol. Sci. 2023, 24(9), 8280; https://doi.org/10.3390/ijms24098280 - 5 May 2023
Cited by 3 | Viewed by 1430
Abstract
In this study, a commercial agent with antivirus activity and moroxydine hydrochloride were employed to perform a lead optimization. A series of 1,3,5-triazine derivatives with piperazine structures were devised and synthesized, and an evaluation of their anti-potato virus Y (PVY) activity revealed that [...] Read more.
In this study, a commercial agent with antivirus activity and moroxydine hydrochloride were employed to perform a lead optimization. A series of 1,3,5-triazine derivatives with piperazine structures were devised and synthesized, and an evaluation of their anti-potato virus Y (PVY) activity revealed that several of the target compounds possessed potent anti-PVY activity. The synthesis of compound C35 was directed by a 3D-quantitative structure–activity relationship that used the compound’s structural parameters. The assessment of the anti-PVY activity of compound C35 revealed that its curative, protective, and inactivation activities (53.3 ± 2.5%, 56.9 ± 1.5%, and 85.8 ± 4.4%, respectively) were comparable to the positive control of ningnanmycin (49.1 ± 2.4%, 50.7 ± 4.1%, and 82.3 ± 6.4%) and were superior to moroxydine hydrochloride (36.7 ± 2.7%, 31.4 ± 2.0%, and 57.1 ± 1.8%). In addition, molecular docking demonstrated that C35 can form hydrogen bonds with glutamic acid at position 150 (GLU 150) of PVY CP, providing a partial theoretical basis for the antiviral activity of the target compounds. Full article
(This article belongs to the Special Issue Antiviral Drug Design, Synthesis and Molecular Mechanisms)
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