Bibliographic citations
Cordova, A., (2024). Análisis in silico de compuestos de origen natural con actividad antagónica sobre el receptor 1 del neuropéptido S, en endometriosis [Universidad Nacional de Trujillo]. https://hdl.handle.net/20.500.14414/22465
Cordova, A., Análisis in silico de compuestos de origen natural con actividad antagónica sobre el receptor 1 del neuropéptido S, en endometriosis []. PE: Universidad Nacional de Trujillo; 2024. https://hdl.handle.net/20.500.14414/22465
@misc{renati/879832,
title = "Análisis in silico de compuestos de origen natural con actividad antagónica sobre el receptor 1 del neuropéptido S, en endometriosis",
author = "Cordova Muñoz, Angella Milagritos",
publisher = "Universidad Nacional de Trujillo",
year = "2024"
}
ABSTRACT Endometriosis is a disease that affects millions of women and involves a complex clinical picture, characterized by its relationship with the mechanisms of pain and inflammation. Currently, neuropeptide S receptor 1 (NPSR1) is a new therapeutic target, since the inhibition of the interaction with its endogenous ligand (neuropeptide S), deactivates its intracellular metabolic pathways, and the exacerbation of the symptoms described above. Considering natural products as a vast source of bioactive molecules, the research analysed natural compounds in silico to identify those with antagonistic activity on NPSR1. To do this, molecules were exported from the NPAtlas and NP_MRD databases, which present a molecular fragment of SHA-68R; their antagonist activity (pKB) was calculated by 2D-QSAR analysis of their molecular descriptors, and the most promising ones were selected for pharmacodynamic analysis on the receptor in active and inactive state using the AutoDockTools application and Discovery Studio for 2D visualization. After the analysis, molecule 15 was selected, due to its affinity energy of -8,7 kcal/mol, supported by its multiple hydrogen bonds, and the 2D visualization of the map of its interactions. The physicochemical and pharmacokinetic profiles of the selected molecules determined that they exceeded the permissible limits, being common in natural molecules; however, they can serve as scaffolds and be enhanced, to counteract this disease, to improve the quality of life of those who suffer from it.
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