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Molecular Insights into Pathogen–Host Interactions and Therapeutic Development
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Molecular Insights into Pathogen–Host Interactions and Therapeutic Development

A special issue of Current Issues in Molecular Biology (ISSN 1467-3045). This special issue belongs to the section "Molecular Microbiology".

Deadline for manuscript submissions: 30 November 2026 | Viewed by 1184

Special Issue Editor

Dr. Sherif T.S. Hassan

E-Mail Website
Guest Editor
Department of Applied Ecology, Faculty of Environmental Sciences, Czech University of Life Sciences Prague, Kamýcká 129, 165 00 Prague, Czech Republic
Interests: gene; infectious diseases; herpesviruses; pharmacology and toxicology; molecular medicine; oncology and hematology; cardiovascular diseases; natural products; drug discovery; analytical and bioanalytical techniques
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

For decades, the development of effective treatments for diseases caused by viral, bacterial, and fungal infection has represented a significant challenge in medicine. Healthcare providers and researchers are currently facing many hurdles in the quest to find effective therapies for these diseases, including drug resistance, which is considered a major challenge. In recent years, molecular medicine evolution has accelerated progress in identifying successful approaches to managing infectious diseases. This Special Issue will shed light on recent innovations that explain infectious disease pathogenesis at the molecular or physiological level, which may lead to the design of specific tools for disease diagnosis, treatment (including drug design and development), or prevention (including vaccine development). Studies performed at the cellular and genetic levels that describe the implications of the results for infectious diseases will also be considered for publication. Computational investigations that unveil molecular pathways and are supported by in vitro and in vivo experiments are also welcome.

Dr. Sherif T.S. Hassan
Guest Editor

Manuscript Submission Information

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Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2200 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

  • bacterial infections
  • fungal infections
  • viral infections
  • infectious microorganisms
  • molecular medicine techniques
  • diagnosis, treatment, and prevention approaches
  • molecular and physiological investigations
  • cellular and genetic studies
  • disease pathogenesis
  • computational methods
  • drug design and development

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Published Papers (2 papers)

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Research

18 pages, 4072 KB  
Article
Computational Discovery of Novel Monkeypox Virus DNA Polymerase Inhibitors from the Zinc20 Database
by Ghaith H. Mansour, Belal Alshomali, Adam Mustapha, Diya Hasan, Maissa’ T. Shawagfeh, Laila Alsawalha, Wafaa Husni Odeh, O’la Ahmad Al-Fawares, Lara Al-Smadi, Muna M. Abbas, Mu’ad Al Zuabe and Mohd Effendy Abd Wahid
Curr. Issues Mol. Biol. 2026, 48(4), 347; https://doi.org/10.3390/cimb48040347 - 26 Mar 2026
Viewed by 447
Abstract
Monkeypox virus (MPXV) is emerging as a global public health concern due to its nature of spread. There are limited treatment options, as the sole drug for treatment is lacking, highlighting the need for new therapeutic options. The use of computer-aided drugs discovery [...] Read more.
Monkeypox virus (MPXV) is emerging as a global public health concern due to its nature of spread. There are limited treatment options, as the sole drug for treatment is lacking, highlighting the need for new therapeutic options. The use of computer-aided drugs discovery such as molecular docking, molecular dynamic (MD) simulations and post-simulation analysis are important tools in identifying potential compounds that can target specific proteins of the virus, such as DNA polymerase to stop virus replication. This study employed molecular docking and molecular simulation with the aim to identify potential inhibitors for MPXV treatment from the ZINC Database. Molecular docking was performed using PyRx 0.8 version after virtual screening of the ZINC database using the Tranches tool; then, toxicity prediction of the selected compounds was performed using the ProTox-3.0 web server. Molecular dynamics simulation was conducted using GROMACS version 4.5 to evaluate the structural stability and dynamic behavior of the protein–ligand complex for the best interacting compound. Furthermore, post-simulation analysis was conducted using standard GROMACS utilities for visualizing time-dependent properties from MD simulations. A total of 16 compounds were shortlisted based on their molecular docking scores and interaction profiles with the monkeypox virus DNA polymerase (PDB ID: 8HG1). The leading compound, ZINC000019418450, demonstrated strong binding affinity (−7.4 kcal/mol). According to post-simulation analysis, all top compounds formed between one and five hydrogen bonds and up to eleven hydrophobic contacts with residues within the active site, thus providing strong geometric and energetic evidence for binding stability. Notably, our identification of ZINC000104288636 as a Class 6 compound with an LD50 of 23,000 mg/kg adds translational value by highlighting candidates with low predicted acute toxicity. Overall, this study lays a solid foundation for the rational design of next-generation monkeypox antiviral therapeutics. Future work is needed for experimental validation of prioritized compounds to assess their biochemical efficacy and pharmacological potential. Full article
(This article belongs to the Special Issue Molecular Insights into Pathogen–Host Interactions and Therapeutic Development)
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20 pages, 9702 KB  
Article
n-Butanol Extract of Polygonum capitatum Targets Biofilm Formation, Motility, and Adhesion Attenuation to Combat Uropathogenic Escherichia coli
by Derong Zeng, Yan Zhang, Jingjing Guo, Jiahua Yu, Shuai Dou, Yuqi Yang, Xiang Yu, Yongqiang Zhou, Juan Xue, Zehuan Wang and Wude Yang
Curr. Issues Mol. Biol. 2026, 48(3), 265; https://doi.org/10.3390/cimb48030265 - 2 Mar 2026
Viewed by 440
Abstract
Uropathogenic Escherichia coli (UPEC) that form biofilms exhibit high-level antibiotic resistance, which poses substantial challenges to current therapeutic strategies for urinary tract infection (UTI). There is an urgent need for strategies specifically targeting UPEC biofilms. This study investigated the effects of the n-butanol [...] Read more.
Uropathogenic Escherichia coli (UPEC) that form biofilms exhibit high-level antibiotic resistance, which poses substantial challenges to current therapeutic strategies for urinary tract infection (UTI). There is an urgent need for strategies specifically targeting UPEC biofilms. This study investigated the effects of the n-butanol extract of Polygonum capitatum (BPC) on UPEC strains, focusing on its antibacterial activity, biofilm formation, bacterial motility, adhesion capacity, and cell membrane integrity. The disk diffusion method, minimum inhibitory concentration (MIC), and minimum bactericidal concentration (MBC) assays demonstrated that BPC exhibited potent antibacterial activity against both reference and clinically isolated UPEC strains. Time–kill curve assays further confirmed that BPC inhibits bacterial growth in a time-dependent manner. BPC inhibited UPEC biofilm formation in a dose-dependent manner, significantly reducing biofilm formation in both reference and clinical UPEC strains. Furthermore, BPC disrupted cell membrane integrity in UPEC strain CFT073, resulting in the leakage of alkaline phosphatase (AKP), β-galactosidase, and intracellular proteins. BPC treatment also significantly reduced bacterial surface hydrophobicity, impaired swimming and swarming motility, and diminished adhesion and invasion capabilities. A total of 32 active compounds, predominantly flavonoids, were identified in BPC by UHPLC-Q-orbitrap MS/MS. Molecular docking studies revealed that several compounds in BPC, such as quercetin-3,4′-O-di-beta-glucoside, exhibited strong binding affinity to AKP and β-galactosidase, further supporting its potential to disrupt membrane integrity and inhibit biofilm formation. Thus, BPC exerts anti-UPEC effects through biofilm disruption and multi-targeted anti-virulence mechanisms, highlighting its potential as a novel therapeutic or adjunctive agent for UTI, particularly against recalcitrant biofilm-associated infections. The mode of action of BPC provides a scientific basis for developing new anti-infective strategies as alternatives to conventional antibiotics. Full article
(This article belongs to the Special Issue Molecular Insights into Pathogen–Host Interactions and Therapeutic Development)
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