Banca de DEFESA: PEDRO HENRIQUE CAMARGO PENNA

Uma banca de DEFESA de DOUTORADO foi cadastrada pelo programa.
STUDENT : PEDRO HENRIQUE CAMARGO PENNA
DATE: 16/06/2023
TIME: 14:00
LOCAL: sala a definir
TITLE:

Virtual screening of compounds with potential action on the G protein of recognition of members of the genus Henipavirus

PAGES: 125
BIG AREA: Ciências Biológicas
AREA: Farmacologia
SUBÁREA: Farmacologia Bioquímica e Molecular
SUMMARY:

The Paramyxoviruses, especially those of the Henipavirus genus, are viruses of
great interest in the field of health, given their infectious capacity and ability to cause
serious diseases in humans and animals. This work uses in silico simulations,
experimental, and structural evidence from the literature to identify opportunities for
computational design and screening of potential new antiviral molecules against
members of the Henipavirus genus. The introductory section presents a literature
review on the biology of Paramyxoviruses from a sanitary, evolutionary, and
biochemical perspective, including the analysis of proteins involved in the viral
infection process, specifically in the recognition of human cells through the
interaction of the recognition protein G with human ephrins. The methodological
approach includes the application of structure-based drug design techniques,
especially molecular docking, which are used to investigate interactions between
viral proteins and candidate antiviral molecules from commercial chemical spaces
containing tens of billions of unique compounds. State-of-the-art structure-based
virtual screening techniques were used to virtually screen more than 55 million
virtually accessible compounds against the G recognition proteins of the Hendra,
Nipah, Ghanaian, and Cedar lineages of the Henipavirus genus. The results of this
study focus on providing relevant structural insights for the development of new
broad-spectrum antivirals for members of the Henipavirus genus, as well as
generating libraries of compounds with potential antiviral action on members of the
Henipavirus genus. This work highlights the importance of using chemoinformatics,
bioinformatics, and structural biology as powerful tools in the development of new
antiviral drugs in response to public health challenges faced in the Anthropocene
era.

COMMITTEE MEMBERS:
Presidente - Interno ao Programa - 1676356 - ANTONIO SERGIO KIMUS BRAZ
Membro Titular - Examinador(a) Interno ao Programa - 1623562 - RODRIGO LUIZ OLIVEIRA RODRIGUES CUNHA
Membro Titular - Examinador(a) Externo ao Programa - 1909951 - ARTUR FRANZ KEPPLER
Membro Titular - Examinador(a) Externo à Instituição - MILENA TREVISAN PELEGRINO - UFABC
Membro Titular - Examinador(a) Externo à Instituição - ERIKA DE SIMONE MOLINA - USP
Membro Suplente - Examinador(a) Externo ao Programa - 1544403 - MAURICIO DOMINGUES COUTINHO NETO
Membro Suplente - Examinador(a) Externo à Instituição - LUCAS ARIEL ROCHA - USP