Banca de QUALIFICAÇÃO: PALOMA KAROLINE DA SILVA BRASIL

Uma banca de QUALIFICAÇÃO de MESTRADO foi cadastrada pelo programa.
STUDENT : PALOMA KAROLINE DA SILVA BRASIL
DATE: 05/09/2022
TIME: 09:00
LOCAL: Link de acesso para videoconferência: https://meet.google.com/njq-kxry-evm
TITLE:
Teixobactin: rational design and evaluation of analogues by scaffold hopping

KEY WORDS:
Teixobactin; Scaffold Hopping, powered by Pharmacophores; Bacterial resistance.

PAGES: 46
BIG AREA: Ciências da Saúde
AREA: Farmácia
SUMMARY:
After 25 years without new antimicrobial discoveries, researchers announced the
discovery of Teixobactin, a substance with antimicrobial action derived from the culture of
microorganisms isolated from the soil. This compound did not show resistance to some emerging
pathogens, being effective against gram-positive bacteria as well as mycobacteria, and less
effective against gram-negative bacteria. The synthesis of the Teixobactin molecule presents
some challenges, making it necessary to simplify the molecular structure of Teixobactin. Virtual
tools are widely used by the pharmaceutical industry in drug discovery, in order to reduce costs
and time to market. Among the techniques used, scaffold hopping is a computational analysis
method widely applied in medicinal chemistry which enables the identification of active
structural prototypes against targets of interest and allows the development of highly specific
active compounds through the search for compounds with different structures, but similar
activity. , where a part of the molecule is modified with another (a scaffold) of a bioactive
compound that also binds to the molecular target. simpler. The replacement of the central
chemical structure by another molecular pattern was advocated. We performed a search for data
and studies which addressed the most important chemical groups for the Teixobactin molecule
and performed molecular docking to obtain the best interaction complexes between the ligand
and the target receptor. From the best complexes, we perform a Molecular Dynamics simulation,
in order to obtain the greatest number of reproductions. From this, we defined the most
representative structural framework for biological activity and performed substitutions of
functional groups tolerable by the molecule. A new molecular docking was performed to identify
the analog complexes with relevant interactions at the target receptor. We obtained 17 analogues
which demonstrated a good interaction with lipid II compared to the original Teixobactin
molecule.

COMMITTEE MEMBERS:
Presidente - 2432313 - RAND RANDALL MARTINS
Interno - 1571756 - ALESSANDRO KAPPEL JORDAO
Interno - 2275890 - MARCELO DE SOUSA DA SILVA
Notícia cadastrada em: 15/08/2022 09:54
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