SCREENING OF PHARMACOLOGICAL THERAPEUTIC TARGETS FOR BLEACHING-INDUCED SENSITIVITY THROUGH NITRIC OXIDE SYNTHESIS INHIBITION: AN IN SILICO STUDY
iNOS; NFκβ; in sílico; molecular docking; tooth sensitivity.
Introduction: Although tooth bleaching is safe, bleaching sensitivity is the most common adverse effect, which has been associated with cytokine production, including nitric oxide. Therefore, investigating compounds capable of modulating the production of this substance may help reduce sensitivity. Objective: To evaluate, through in silico approaches, the affinity of different pharmacological compounds for the enzymes IKKβ/IκB-NFκβ and iNOS, which are involved in nitric oxide synthesis. Methodology: Representative drugs from the groups of analgesics, steroidal and non-steroidal anti-inflammatory agents will be assessed to investigate their affinities and potential modulatory effects on the studied molecular targets. Aminoguanidine and dexamethasone will be adopted as positive controls. The three-dimensional structures of the molecular targets will be obtained from the Protein Data Bank. Molecular docking will be performed to analyze binding affinity and identify key amino acid residues in the interactions. Expected results: The analyzed compounds are expected to exhibit significant affinity for the molecular targets and indicate modulatory or inhibitory potential on these inflammatory pathways. This may reveal promising candidates for future research, contributing to minimizing the adverse effects of dental bleaching. Furthermore, the findings should broaden the understanding of the biochemical mechanisms involved in tooth sensitivity, supporting the development of more effective and safer therapeutic approaches.