Banca de QUALIFICAÇÃO: MOAN JÉFTER FERNANDES COSTA

Uma banca de QUALIFICAÇÃO de DOUTORADO foi cadastrada pelo programa.
STUDENT : MOAN JÉFTER FERNANDES COSTA
DATE: 02/12/2021
TIME: 15:00
LOCAL: Plataforma Google Meet
TITLE:

IN SILICO ASSESSMENT OF DRUG AFFINITY TO TRPA1 CHANNEL FOR THE TREATMENT OF BLEACHING SENSITIVITY

KEY WORDS:

Computer simulation; Tooth whitening; Pharmacology; Drug treatment.

PAGES: 42
BIG AREA: Ciências da Saúde
AREA: Odontologia
SUMMARY:

Despite being a consolidated technique, in-office tooth bleaching still promotes tooth sensitivity. This work aimed to perform virtual screening of multiple drugs (analgesics and anti-inflammatory drugs) and analogous substances to verify the chemical affinity to the TRPA1 receptor. The crystal structure of the receptor proteins (TRPA1, RTPV1, B2R, MOR) were retrieved from the Protein Data Bank. Ligand SMILES codes (analgesics, anti-inflammatory drugs and agonists/antagonists) were extracted from PubChem and transformed into PDB by the Chimera© software. The receptors' crystal structure and the ligands' chains had their PDB codes transformed into PDBQT in AutoDock©. The binding energy of the complex was obtained in ΔG - kcal/mol, performed in virtual screening by AutoDock Vina©, confirmed by other online servers: SwissDock©, Dockthor© and CbDock©. LigPlus© confirmed the binding sites. The search for molecules analogous to TRPA1 antagonists was performed by SwissSimilarity©, of which the toxicity and absorption analysis was performed by the AdmetSAR2©, SwissADME© and Osiris© servers. Pymol© will still prepare the complexes to analyze the interaction through molecular dynamics by LARMD©. As partial results, although the analyzed receptor antagonists had a high affinity, codeine and dexamethasone showed regularity among all servers and for all receptors, even presenting binding energy values of -7. 9 kcal/mol for codeine and -8.1 kcal/mol for dexamethasone.

BANKING MEMBERS:
Presidente - 2042290 - BONIEK CASTILLO DUTRA BORGES
Interna - 2374605 - AURIGENA ANTUNES DE ARAUJO
Externo ao Programa - 3147313 - LUCAS AMARAL MACHADO