Unraveling the M1R Protein of Monkeypox Virus: An Integrated Structural Bioinformatics, Immunological Profiling, and Molecular Dynamics Simulation Approach

Cena Aram — 2025-07-20

Background: Monkeypox virus (MPXV) is a zoonotic pathogen that influences humans as well as animalsposing a significant public health concern due to its emergence and circulation. The structural dynamics and features of several MPXV proteins, including M1R, have not been completely studied.

Methods: This experiment focuses on the prediction and analysis of the secondary and tertiary constructs for the M1R protein. Briefly, its amino acid sequence was collected from the UniProt database. A wide range of in silico approaches were employed, including ProtParam, SOPMA, PSIPRED, CD Search, GalaxyTMB, Robetta, I-TASSER, and GROMACS, in order to explore the physicochemical properties, structural features, and functional insights of the M1R protein. The tertiary structure models were evaluated to detect the most reliable solution, which was then used for Immunoinformatics analyses such as MHC I/II and B-cell epitope prediction using the IEDB and Ellipro tools, respectively. Epitopes from the M1R protein were evaluated based on antigenicity, affinity of binding, along solubility. Furthermore, active sites were forecast by the CASTp v3.0 tool.

Results: Physicochemical calculations indicate that M1R had favorable thermostability and hydrophilic features. Structural analyses suggested that M1R is a lipid membrane protein component of DNA viruses, suggesting it as a robust antigenic target. Immunogenicity analyses indicated it as a potentially suitable target for immunogenic protein design. As well, molecular dynamics simulations (MDS) were carried out for 100-ns using an all-atom forcefield. Analysis of various molecular dynamics parameters of M1R throughout the MDS trajectory, including RMSD, RMSF, radius of gyration (Rg), and solvent accessible surface area (SASA), indicated good stability of the M1R and unveiled important molecular dynamics characteristics such as the flexibility of certain protein regions.

Conclusion: Multiple epitopes were detected in our experiment, with 12 B-cell epitopes identified using the Robetta model and 6 B-cell epitopes predicted by the Galaxy model, alongside 3 MHC-I and 3 MHC-II epitopes, which scored favorably. Results of the present computational analysis provide clues to unleash the potential of M1R as an immunotherapy target for the development of antiviral solutions against MPXV in the future.

Clinical relevance of high HHV-6B viral load in immunocompromised host

Elena Kishkurno — 2025-07-20

The peculiarity of the chromosomally integrated form of human herpesvirus type 6 (ciHHV-6) is its wide distribution (up to 1% of the population), the possibility of transmission by inheritance, the problem of diagnosis, including issues of differential diagnosis with the acute form of HHV-6 infection, which, in turn, makes it difficult to resolve the problem of the therapy necessity. In addition, activation of ciHHV-6 is possible sometimes with acute infection clinical symptoms and the need for antiviral therapy, especially in patients after bone marrow transplantation and chemotherapy. We report a 10-years-old girl after chiasmal-sellar germinoma surgery and subsequent chemotherapy with ciHHV-6B. The child was treated with ganciclovir. This did not significantly influence the reduction of the viral load HHV-6B DNA in serum and cerebrospinal fluid. No adverse effects of antiviral treatment were registered. It’s important to exclude ciHHV-6 before the diagnosis of HHV-6 active disease is made, as this screening may prevent the unnecessary use of antivirals.

Immunology and Genetics Journal

Unraveling the M1R Protein of Monkeypox Virus: An Integrated Structural Bioinformatics, Immunological Profiling, and Molecular Dynamics Simulation Approach

Clinical relevance of high HHV-6B viral load in immunocompromised host