Davi Serradela VieiraPedro Corso de Albuquerque2025-07-232025-07-232025-06-25ALBUQUERQUE, Pedro Corso de. ESTUDO IN SILICO DAS INTERAÇÕES INTERMOLECULARES ENTRE ANTAGONISTAS DUAIS E O RECEPTOR OX1R. 2025. 44 f. TCC (Graduação) - Curso de Bacharelado em Química, Universidade Federal do Rio Grande do Norte, Natal, RN, 2025.https://repositorio.ufrn.br/handle/123456789/64834Orexin receptors play a key role in modulating essential physiological processes. Their activities are associated with the regulation of energy, homeostatic functions, and, most notably, the control of the sleep–wake cycle. When in their active conformations—stimulated by interaction with the endogenous neuropeptides orexins bound to their active sites—these receptors promote wakefulness by inhibiting sleep. Due to these properties, the influence of orexin signaling in sleep disorder therapies has been widely studied, particularly through the development of receptor antagonist drugs, which have proven to be effective and less harmful alternatives. In this context, the present study aims to qualitatively and quantitatively analyze molecular dynamics simulation results involving the orexin 1 receptor and three clinically approved antagonists: daridorexant, suvorexant, and lemborexant. Qualitative analyses were performed using the BIOVIA Discovery Studio software, while quantitative energy determinations were conducted using GROMACS. Among the compounds studied, daridorexant exhibited the most intense total interactions, particularly with residues GLU160 and HIS172, while lemborexant and suvorexant showed lower interaction energies in comparison. Among the intermolecular interactions, electrostatic interactions presented the highest energy contributions, followed by hydrogen bonds. These analyses provided a deeper understanding of the drug–receptor interaction profile, contributing to a better comprehension of the chemical behavior of these systems.pt-BRquímica computacionalInterações fármaco-receptorantagonistas dos receptores de orexinainsôniain silico.bachelorThesisCIENCIAS EXATAS E DA TERRA