Banca de DEFESA: PATRICK WESLEY MARQUES DE BOA

Uma banca de DEFESA de MESTRADO foi cadastrada pelo programa.
STUDENT : PATRICK WESLEY MARQUES DE BOA
DATE: 22/07/2026
TIME: 08:00
LOCAL: https://meet.google.com/zhv-bhzy-dby
TITLE:

SCREENING OF PHARMACOLOGICAL THERAPEUTIC TARGETS FOR BLEACHING-INDUCED SENSITIVITY THROUGH NITRIC OXIDE SYNTHESIS INHIBITION: AN IN SILICO STUDY

KEY WORDS:

iNOS; NFκβ; in sílico; molecular docking; tooth sensitivity.

PAGES: 54
BIG AREA: Ciências da Saúde
AREA: Odontologia
SUMMARY:

Introduction: Tooth sensitivity associated with dental bleaching is its most common adverse effect and has been linked to cytokine production and nitric oxide synthesis. Therefore, investigating compounds capable of modulating nitric oxide production may contribute to reducing bleaching-induced tooth sensitivity. Objective: To evaluate, through in silico approaches, the affinity of different pharmacological compounds for the molecular targets IKKβ–NF-κB and inducible nitric oxide synthase (iNOS), which are involved in nitric oxide synthesis. Methods: The following drugs will be evaluated: codeine, paracetamol, tramadol hydrochloride, aceclofenac, diclofenac sodium, diclofenac potassium, ibuprofen, nimesulide, naproxen sodium, rofecoxib, valdecoxib, prednisone, and prednisolone, in order to investigate their binding affinities and potential modulatory effects on the selected molecular targets. Aminoguanidine and dexamethasone will be used as positive controls. The three-dimensional structures of the molecular targets will be obtained from the Protein Data Bank. Molecular docking analyses will be performed to determine binding affinity based on binding free energy and to identify key amino acid residues involved in ligand–target interactions. Results: Molecular docking simulations revealed that several drugs established specific interactions with the active sites of iNOS and IKK2. At the iNOS active site, aceclofenac exhibited the highest thermodynamic affinity (ΔG = −11.27 kcal/mol), followed by codeine and prednisone. At the IKK2 active site, aceclofenac also showed the most favorable binding energy (ΔG = −11.52 kcal/mol), with 57.8% coverage of the essential residues. No compound interacted with the allosteric site of IKK2. Codeine demonstrated high binding affinity toward both iNOS and IKK2. Conclusion: In silico analyses demonstrated that aceclofenac and codeine exhibit high affinity for the molecular targets iNOS and IKK2, supporting their potential as multitarget candidates for reducing post-bleaching tooth sensitivity.

COMMITTEE MEMBERS:
Presidente - 2042290 - BONIEK CASTILLO DUTRA BORGES
Externo ao Programa - 1269624 - RODOLFO XAVIER DE SOUSA LIMA - UFRNExterna à Instituição - LETICIA VIRGINIA DE FREITAS CHAVES