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Development, validation and analysis of a human profurin 3D model using comparative modeling and molecular dynamics
Brenda de Souza Ferrari1, Camilo Henrique da Silva Lima1, Magaly Girão Albuquerque1
1Programa de Pós-Graduação em Química (PGQu), Instituto de Química (IQ), Laboratório de Modelagem Molecular (LabMMol), Universidade Federal do Rio de Janeiro (UFRJ), Rio de Janeiro, Brazil.
Journal of Biomolecular Structure & Dynamics
|July 14, 2023
Summary
Researchers developed a 3D model for profurin, a key protein in viral maturation. This new model aids in designing broad-spectrum antivirals to combat viral diseases like COVID-19.
Area of Science:
- Biochemistry
- Structural Biology
- Virology
Background:
- Viral pandemics, such as COVID-19, highlight the urgent need for broad-spectrum antivirals.
- Profurin, the precursor to the enzyme furin, plays a critical role in the maturation of various viral substrates.
- Targeting profurin-furin interactions presents a promising strategy for developing novel antiviral therapies.
Purpose of the Study:
- To develop and validate a 3D structural model of profurin, as none was previously available.
- To provide a computational tool for further research into profurin-furin interactions.
- To facilitate the design of new broad-spectrum antivirals against human viral diseases.
Main Methods:
- Comparative modeling was employed to construct the initial profurin 3D model.
- Molecular dynamics simulations were utilized for model validation and refinement.
- The developed model was deposited in the ModelArchive database for accessibility.
Main Results:
- A validated 3D model of profurin has been successfully generated.
- The model is publicly accessible via ModelArchive (doi: 10.5452/ma-ct8l7).
- This model serves as a foundation for future computational studies.
Conclusions:
- The newly developed profurin 3D model is a valuable resource for structural and functional studies.
- This model will enable molecular docking and simulations to investigate profurin-furin interactions.
- The findings support the ongoing effort to design broad-spectrum antivirals for treating viral infections.
