Unlocking the molecular aspects of Zika and SARS-CoV-2 for therapeutical binders: An exploration through computer simulations

Join Fernando Barroso, Associate Professor at Ribeirão Preto, University of São Paulo, Brazil, for a conversation on Zika and SARS-CoV-2. Researchers interested in infectious disease are encouraged to attend for the chance to network, collaborate, and learn more about the potential futures of disease. This event is hosted by the Department of Chemical and Bimolecular Engineering and supported by the Global One Health Academy.

Watch a recording of the presentation here.

Talk Title: Unlocking the molecular aspects of Zika and SARS-CoV-2 for therapeutical binders: An exploration through computer simulations

Abstract:

Computational approaches applied to the study of infectious diseases create a new research field, using a multidisciplinary approach. They take advantage of significant progress in molecular and structural biology, immunology, bioinformatics, and related areas, fostering an understanding of infectious diseases and driving innovation in their treatment, diagnosis, and prevention. Employing a diverse set of computational resources, including our in-house developed tools alongside external options, we have been studying the molecular aspects of Zika (ZIKV) and SARS-CoV-2 viruses. For ZIKV, our investigation into the nonstructural protein 1 (NS1) has revealed distinct biological interfaces, offering insights into the differing pathological characteristics of Brazilian and Ugandan strains. Notably, the NS1 protein from Uganda exhibits a stronger affinity for cellular membranes than its Brazilian counterpart. In the case of SARS-CoV-2, our analysis of various viral variants and polymorphisms has provided insights into key differences and their interactions with cell receptors and monoclonal antibodies. We have developed macromolecular binders with enhanced binding affinities by employing a novel constant-pH computational design approach. Furthermore, we have devised a simple predictor for the binding affinity between the receptor-binding domain and angiotensin-converting enzyme-2 (RBD-ACE2) based on data from Alpha, Beta, Gamma, Delta, and Omicron variants. This predictor, validated in our study, offers a potential tool for assessing the transmission potential of future SARS-CoV-2 variants.

About the speaker:
Fernando Barroso is an Associate Professor in Biomolecular Science at the School of Pharmaceutical Sciences at Ribeirão Preto, University of São Paulo, Brazil. With a Ph.D. in Theoretical Chemistry from Lund University, Sweden, his expertise spans Molecular Biophysics, focusing on protein electrostatics. He later broadened his skills to include Structural Bioinformatics and Computational Virology. In his lab, they innovate computational technology for biomolecular systems, providing a rational approach to studying proteins. This has led to discoveries in disease-related protein mechanisms, biotherapeutic agents, biomarkers, and proteins for controlled release. Over time, they have moved their focus to the complex world of antibody-antigen recognition, building on their previous experience with biomolecular interactions. Currently, his lab explores antibodies and nanobodies for flaviviruses and coronaviruses. Alongside, he contributes internationally, serving as a visiting researcher/professor in countries like Sweden, the USA, France, and Ireland.

For more information, please contact Erik Santiso, eesantis@ncsu.edu.