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Pharmaceutics
Special Issues
Uncovering the Newest Research in Antiviral-Drugs Development and Potential of...
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Uncovering the Newest Research in Antiviral-Drugs Development and Potential of Combined Therapy

A special issue of Pharmaceutics (ISSN 1999-4923). This special issue belongs to the section "Drug Targeting and Design".

Deadline for manuscript submissions: closed (10 September 2024) | Viewed by 6051

Special Issue Editor

Dr. Bingfang Yan

E-Mail Website
Guest Editor
Division of Pharmaceutical Sciences, James L. Winkle College of Pharmacy, University of Cincinnati, Cincinnati, OH 45229, USA
Interests: drug metabolism; drug delivery; drug safety; nuclear receptor biology; anti-infective and anticancer agents; hepatotoxicity; nanotechnology; oncological signaling

Special Issue Information

Dear Colleagues,

Emerging viral diseases, exemplified by the current COVID-19 pandemic, cause global disruptions to public health, financial systems, and even social stability. The continuous evolution of many viral pathogens, particularly surface antigens, contribute to waning immunity and the failure of existing immunotherapy. Another challenge is high co-infection rates among various types of viruses, complicating clinical management. There is an urgent need to identify new antiviral drugs and develop novel therapeutic strategies for mono- and co-infections. This Special Issue is a collection of articles on the latest research in antiviral-drug design, delivery, and potential of combined use for synergy.

Dr. Bingfang Yan
Guest Editor

Manuscript Submission Information

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Keywords

  • virus
  • mono- and co-infection
  • pandemic
  • anti-viral drugs
  • design
  • delivery
  • safety
  • combined therapy

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Published Papers (3 papers)

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Research

15 pages, 4402 KiB  
Article
Ligand- and Structure-Based Virtual Screening Identifies New Inhibitors of the Interaction of the SARS-CoV-2 Spike Protein with the ACE2 Host Receptor
by Timoteo Delgado-Maldonado, Alonzo González-González, Adriana Moreno-Rodríguez, Virgilio Bocanegra-García, Ana Verónica Martinez-Vazquez, Erick de Jesús de Luna-Santillana, Gerard Pujadas, Guadalupe Rojas-Verde, Edgar E. Lara-Ramírez and Gildardo Rivera
Pharmaceutics 2024, 16(5), 613; https://doi.org/10.3390/pharmaceutics16050613 - 1 May 2024
Viewed by 1784
Abstract
The Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) is a fast-spreading viral pathogen and poses a serious threat to human health. New SARS-CoV-2 variants have been arising worldwide; therefore, is necessary to explore more therapeutic options. The interaction of the viral spike (S) [...] Read more.
The Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) is a fast-spreading viral pathogen and poses a serious threat to human health. New SARS-CoV-2 variants have been arising worldwide; therefore, is necessary to explore more therapeutic options. The interaction of the viral spike (S) protein with the angiotensin-converting enzyme 2 (ACE2) host receptor is an attractive drug target to prevent the infection via the inhibition of virus cell entry. In this study, Ligand- and Structure-Based Virtual Screening (LBVS and SBVS) was performed to propose potential inhibitors capable of blocking the S receptor-binding domain (RBD) and ACE2 interaction. The best five lead compounds were confirmed as inhibitors through ELISA-based enzyme assays. The docking studies and molecular dynamic (MD) simulations of the selected compounds maintained the molecular interaction and stability (RMSD fluctuations less than 5 Å) with key residues of the S protein. The compounds DRI-1, DRI-2, DRI-3, DRI-4, and DRI-5 efficiently block the interaction between the SARS-CoV-2 spike protein and receptor ACE2 (from 69.90 to 99.65% of inhibition) at 50 µM. The most potent inhibitors were DRI-2 (IC50 = 8.8 µM) and DRI-3 (IC50 = 2.1 µM) and have an acceptable profile of cytotoxicity (CC50 > 90 µM). Therefore, these compounds could be good candidates for further SARS-CoV-2 preclinical experiments. Full article
(This article belongs to the Special Issue Uncovering the Newest Research in Antiviral-Drugs Development and Potential of Combined Therapy)
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13 pages, 7010 KiB  
Article
Identification of Triazolopyrimidinyl Scaffold SARS-CoV-2 Papain-Like Protease (PLpro) Inhibitor
by Sebastjan Kralj, Marko Jukič, Miha Bahun, Luka Kranjc, Anja Kolarič, Milan Hodošček, Nataša Poklar Ulrih and Urban Bren
Pharmaceutics 2024, 16(2), 169; https://doi.org/10.3390/pharmaceutics16020169 - 25 Jan 2024
Cited by 1 | Viewed by 1623
Abstract
The global impact of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) and its companion disease, COVID-19, has reminded us of the importance of basic coronaviral research. In this study, a comprehensive approach using molecular docking, in vitro assays, and molecular dynamics simulations was [...] Read more.
The global impact of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) and its companion disease, COVID-19, has reminded us of the importance of basic coronaviral research. In this study, a comprehensive approach using molecular docking, in vitro assays, and molecular dynamics simulations was applied to identify potential inhibitors for SARS-CoV-2 papain-like protease (PLpro), a key and underexplored viral enzyme target. A focused protease inhibitor library was initially created and molecular docking was performed using CmDock software (v0.2.0), resulting in the selection of hit compounds for in vitro testing on the isolated enzyme. Among them, compound 372 exhibited promising inhibitory properties against PLpro, with an IC50 value of 82 ± 34 μM. The compound also displayed a new triazolopyrimidinyl scaffold not yet represented within protease inhibitors. Molecular dynamics simulations demonstrated the favorable binding properties of compound 372. Structural analysis highlighted its key interactions with PLpro, and we stress its potential for further optimization. Moreover, besides compound 372 as a candidate for PLpro inhibitor development, this study elaborates on the PLpro binding site dynamics and provides a valuable contribution for further efforts in pan-coronaviral PLpro inhibitor development. Full article
(This article belongs to the Special Issue Uncovering the Newest Research in Antiviral-Drugs Development and Potential of Combined Therapy)
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19 pages, 2156 KiB  
Article
Combined Treatment with Host-Directed and Anticytomegaloviral Kinase Inhibitors: Mechanisms, Synergisms and Drug Resistance Barriers
by Markus Wild, Dubravka Karner, Jan Eickhoff, Sabrina Wagner, Jintawee Kicuntod, William Chang, Peter Barry, Stipan Jonjić, Tihana Lenac Roviš and Manfred Marschall
Pharmaceutics 2023, 15(12), 2680; https://doi.org/10.3390/pharmaceutics15122680 - 27 Nov 2023
Cited by 5 | Viewed by 1629
Abstract
Despite the availability of currently approved antiviral drugs, infections with human cytomegalovirus (HCMV) still cause clinically challenging, sometimes life-threatening situations. There is an urgent need for enhanced anti-HCMV drugs that offer improved efficacy, reduced dosages and options for long-term treatment without risk of [...] Read more.
Despite the availability of currently approved antiviral drugs, infections with human cytomegalovirus (HCMV) still cause clinically challenging, sometimes life-threatening situations. There is an urgent need for enhanced anti-HCMV drugs that offer improved efficacy, reduced dosages and options for long-term treatment without risk of the development of viral drug resistance. Recently, we reported the pronounced anti-HCMV efficacy of pharmacological inhibitors of cyclin-dependent kinases (CDKs), in particular, the potential of utilizing drug synergies upon combination treatment with inhibitors of host CDKs and the viral CDK-like kinase pUL97 (vCDK/pUL97). Here, we expand this finding by further assessing the in vitro synergistic antiviral interaction between vCDK and CDK inhibitors towards HCMV as well as non-human cytomegaloviruses. An extension of this synergy approach was achieved in vivo by using the recombinant MCMV-UL97/mouse model, confirming the high potential of combination treatment with the clinically approved vCDK inhibitor maribavir (MBV) and the developmental CDK7 inhibitor LDC4297. Moreover, mechanistic aspects of this synergistic drug combination were illustrated on the levels of intracellular viral protein transport and viral genome replication. The analysis of viral drug resistance did not reveal resistance formation in the case of MBV + LDC4297 combination treatment. Spanning various investigational levels, these new results strongly support our concept, employing the great potential of anti-HCMV synergistic drug treatment. Full article
(This article belongs to the Special Issue Uncovering the Newest Research in Antiviral-Drugs Development and Potential of Combined Therapy)
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