Banca de QUALIFICAÇÃO: FABIO JUNIOR DA SILVA

Uma banca de QUALIFICAÇÃO de MESTRADO foi cadastrada pelo programa.
STUDENT : FABIO JUNIOR DA SILVA
DATE: 20/12/2023
TIME: 10:00
LOCAL: CPF - Remoto - Sala fechada
TITLE:

IN SILICO EFFICIENCY OF Schinus terebinthifolia Raddi AND Protium heptaphyllum (Aubl) Marchand TERPENOIDS AGAINST SARS-CoV 2 NON-STRUCTURAL PROTEINS

KEY WORDS:

Biodiversity. Bioprospection. Essential oil. Covid-19.

PAGES: 37
BIG AREA: Ciências Biológicas
AREA: Botânica
SUBÁREA: Botânica Aplicada
SUMMARY:

Since the recognition of the Pandemic in 2020, the WHO has reinforced incentives for the bioprospecting of natural compounds in combating emerging diseases. SARS-CoV2, the severe acute respiratory syndrome, remains responsible for the cause of Covid-19 and the death of more than 6.42 million people worldwide in the last two years. Its spherical structure has “points” on the surface with the appearance of a crown and its genome is formed by a single strand of positive-sense RNA packaged by a capsid where four structural proteins are present: proteins S (spike), E (envelope), M (membrane) and N (nucleocapsid); as well as non-structural proteins: Protein 9, Protein 15, MPRO and RNAp, all essential for virus replication and transcription, polypeptide processing and viral particle maturation, with catalytic sites as potential targets for antiviral drugs. Essential oils (oe) are complex mixtures of volatile, lipophilic substances, with low molecular weight, which have been widely studied to combat microorganisms and associated pathologies. The objective of this work was to chemically characterize the oe of Schinus terebinthifolia Raddi and Protium heptaphyllum (Aubl.) Marchand, two abundant species in the Atlantic Forest, and therefore select candidate compounds for inhibiting the MPro structural protein of SARS-CoV 2, using bioinformatics to in silico validation. In total, 27 compounds were detected in the oe of S. terebinthifolia, with emphasis on α-pinene (~39%), D-germacrene (~17%), β-pinene (~16%), limonene (~6%) and α-copaene (~7%), and 32 compounds in the oe of P. heptaphyllum, the majority being αPinene (39.57%); δ-Carene (21.42%); β-Pinene (9.56%); Sabinene (8.90%); ρ-Cymene (4.27%); Terpinen-4- ol (3.15%) and 1,8-Cineole (2.52%). All compounds identified were used for molecular anchoring tests. The interactions of each complex were studied considering the number of hydrogen bond donor and acceptor groups, aromaticity, hydrophobicity and positioning of the ligands in the exact region of the active site of each protein. After molecular coupling studies, the compounds were selected based on the best positions in the active site of the protein and the best affinity energies. The in silico anchoring of compounds has demonstrated potential and promising activity and tests involving molecular dynamics are under development.

COMMITTEE MEMBERS:
Externo à Instituição - LUDOVICO MIGLIOLO - UCDB
Interna - 1716815 - GISELE LOPES DE OLIVEIRA
Presidente - 3027379 - JANNAINA VELASQUES DA COSTA PINTO