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Speaker: Luis Barroso da Silva (University of São Paulo)
Topic: Unlocking the molecular aspects of Zika and SARS-CoV-2: An exploration through computer simulations
Abstract: Computational approaches applied to the study of infectious diseases are creating a new research field using a multidisciplinary approach, taking advantage of the great progress in molecular and structural biology, immunology, bioinformatics, and related areas to foster the understanding of infectious diseases and driving innovation in their treatment, diagnosis, and prevention. Employing a diverse set of computational resources that incorporates 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, the characterization of different biological interfaces related to the nonstructural protein 1 (NS1) allows hypothesizing possible molecular mechanisms to explain the different pathological characteristics of the Brazilian and the Uganda strains. One such mechanism is the stronger affinity the NS1 from Uganda has for cellular membranes in comparison to the Brazilian one. For SARS-CoV-2, a set of different studied systems contributes to understanding the key differences between the variants and their interactions with cell receptors and monoclonal antibodies. Our new computational design approach led to the development of new macromolecular binders with improved binding affinities. We were able to present a simple predictor for the receptor-binding domain and angiotensin-convert enzyme-2 (RBD-ACE2) binding affinity based on the data obtained for Alpha, Beta, Gamma, Delta, and Omicron variants, which have also been validated and could well predict the behavior of newer variants not available during the initial study. This rule can work as a quick test of the degree of transmission of the coming SARS-CoV-2 variants in the future.