A molecular docking study of interactions between NET proteins and hRSV virus protein F

• Grant number: 17/12395-0
• Support Opportunities: Scholarships in Brazil - Scientific Initiation
• Start date: August 01, 2017
• End date: August 31, 2019
• Field of knowledge: Physical Sciences and Mathematics - Mathematics - Applied Mathematics
• Principal Investigator: Juliana de Oliveira
• Grantee: Gabriel Soares da Silva
• Host Institution: Faculdade de Ciências e Letras (FCL-ASSIS). Universidade Estadual Paulista (UNESP). Campus de Assis. Assis , SP, Brazil
• Associated scholarship(s): 18/20562-7 - A virtual screening of small binders to stabilize or inhibit NETs-hRSV interaction, BE.EP.IC

Abstract

Respiratory Syncytial Virus (hRSV) is the main etiologic agent of acute viral infections of the lower respiratory tract. During infection, neutrophils are massively recruited to the infectious site where they degranulate and release NETs, extracellular structures formed by DNA conjugated to granular / nuclear / cytosolic proteins. NETs capture different types of microorganisms, including viruses. The capture of the microorganism may or may not result in inactivation or death of the same. HRSV induces the formation of NETs through their surface F protein and is still captured by such structures. The consequences of this interaction, as well as the description of the molecules responsible for such interactions are aspects not yet described. Molecular docking has been one of the most used molecular modeling techniques for in silico studies, allowing the prediction and analysis of the interaction between complexed molecules. The objective of this project will be to investigate in silico possible interactions between NETs proteins with hRSV F protein. We will analyze macromolecules that have their structures deposited and documented in the Protein Data Bank (PDB). The structures will be refined in the Chimera software and submitted to simulations in the Pathdock and Firedock servers, from where information will be extracted between molecules, free interaction energy, punctuation and interaction area. The results may indicate targets for inactivation and / or neutralization of the hRSV viral cycle via activation of neutrophils in innate immunity. (AU)