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Structure-based antibody design for modulating macromolecular interactions
M.Sc. Sorokina Marija
Stiftungen - Sonstige;
Background: The current global pandemic caused by Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) has highlighted the importance of understanding the molecular interactions between viruses and their host receptors. The susceptibility of different species to viral infections and the emergence of new variants highlight the need to study the structural properties of host receptor proteins, such as ACE2, that are bound to viral proteins in order to effectively design antibodies. This knowledge is crucial for the development of therapeutics and the prevention of future coronavirus outbreaks.
Preliminary work: In response to the COVID-19 pandemic, extensive research efforts were undertaken to characterise ACE2 variants and the structural interactions between ACE2 and the SARS-CoV-2 spike protein. This research included the creation of structural models for ACE2 variants, the refinement of their interfaces with the spike protein and the analysis of the evolution of the SARS-CoV-2 spike protein. During this work, a publication has been co-authored with a Nobel Laureate (Prof. Levitt, publication #1).
Objective: Our study aims to contribute to the development of therapies against SARS-CoV-2 and other coronaviruses by providing a blueprint for structure-based antibody design. Specifically, we seek to understand the molecular features that distinguish susceptible from non-susceptible species and identify affinity-modulating mutations that can be exploited in the development of ACE2 variants for therapeutic purposes.
Methods: We have used a range of computational techniques, including cryo-electron microscopy, macromolecular docking and molecular dynamics simulations, to investigate the structural determinants of host-virus protein interactions. These methods have allowed us to analyse the architecture of protein complexes and assess the flexibility of interface residues.
Impact: The knowledge gained through our research is helping to accelerate the development of therapeutics against SARS-CoV-2 and improve our ability to prevent future coronavirus outbreaks. By understanding the structural determinants of virus-host protein interactions, we contribute to global efforts to combat the COVID-19 pandemic and strengthen preparedness for potential future pandemics.
Alignment with the Sustainable Development Goals:
SDG 3 (Good Health and Wellbeing): This research project contributes directly to SDG 3 by focusing on the development of therapies against SARS-CoV-2 and other coronaviruses. Understanding the molecular interactions between viruses and host receptors such as ACE2 is critical for developing therapeutics and preventing future outbreaks of coronaviruses. The knowledge gained through this research helps to accelerate the development of treatments for infectious diseases and ultimately promote health and well-being.
SDG 9 (Industry, Innovation and Infrastructure): The project is in line with SDG 9 by advancing innovative computational techniques for drug design and protein-protein interaction analysis. The use of computational techniques, including cryo-electron microscopy, macromolecular docking and molecular dynamics simulations, represents innovation in the field of structural biology and drug development. These methods have the potential to change the way we design and develop therapies against infectious diseases.
SDG 17 (Partnerships for the Goals): The project supports SDG 17 by promoting collaboration between scientists and institutions to address global health challenges. Collaboration between researchers, including co-publication with Nobel Laureates, highlights the importance of partnerships in addressing global health issues such as the COVID-19 pandemic. By working together, researchers can pool their expertise and resources to develop effective solutions.
In addition to these SDGs, it is important to mention that this research indirectly supports SDG 4 (Quality of Education) by providing educational and research opportunities for the two PhD students involved in the project. They are gaining valuable experience in computational techniques and structural biology, contributing to the development of the next generation of scientists and researchers. The research project is an excellent example of how scientific research can directly contribute to global health, innovation and partnerships while indirectly supporting education and training, thereby promoting multiple Sustainable Development Goals simultaneously.

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