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A virtual screening of small binders to stabilize or inhibit NETs-hRSV interaction

Grant number: 18/20562-7
Support type:Scholarships abroad - Research Internship - Scientific Initiation
Effective date (Start): December 01, 2018
Effective date (End): March 01, 2019
Field of knowledge:Physical Sciences and Mathematics - Mathematics - Applied Mathematics
Principal researcher:Juliana de Oliveira
Grantee:Gabriel Soares da Silva
Supervisor abroad: Ruben Abagyan
Home Institution: Faculdade de Ciências e Letras (FCL-ASSIS). Universidade Estadual Paulista (UNESP). Campus de Assis. Assis , SP, Brazil
Research place: University of California, San Diego (UC San Diego), United States  
Associated to the scholarship:17/12395-0 - A molecular docking study of interactions between NET proteins and hRSV virus protein F, BP.IC

Abstract

The objective of the project is to identify the proteins of human Respiratory Syncytial Virus (hRSV) interacting with human proteins and to target those interactions for therapeutic purposes. This will be conducted in San Diego University at Professor Ruben Abagyan's laboratory at the Skaggs School of Pharmacy and Pharmaceutical Sciences and San Diego Supercomputer Center. The structures of the hRSV F protein involved in the interactions with Neutrophil Extracellular Traps (NETs) proteins, and structures of the binding proteins will be refined and conformational ensembles will be generated. The proteins will be studied for protein-protein interaction interfaces. The interfaces will also be studied for potential small molecule binding pockets in order to identify small molecules by a docking screen against a large database of available chemicals (ZINC database and Enamine REAL databases can be used as chemical catalogs). The docking will be performed with the Internal Coordinate Mechanics program (ICM) available in the lab. The prioritized molecules will be experimentally tested for the effect on protein-protein interactions between hRSV and NET proteins. (AU)