Comprehensive bioinformatic analysis of the docking of thirty-eight benzoazepine derivatives with topoisomerase I
DOI:
https://doi.org/10.14295/bjs.v6i4.969Keywords:
topoisomerase I, cancer, benzazepine derivatives, docking serverAbstract
Alterations in the topoisomerase I concentration have been associated with cancer development. It is important to mention that several drugs have been used as topoisomerase I inhibitors to treat cancer; however, some of these drugs can produce some secondary effects. Besides, their interaction is not clear; for this reason, the aim of this study was to determine the docking of thirty-eight benzazepine derivatives with topoisomerase I using the 1ej9 protein as a theoretical tool in the DockingServer program. In addition, compounds such as amantrone, belotecan, camptothecin, diflomotecan, exatecan, lurtetecan, and topotecan were used as controls. The results suggest that benzazepine derivatives 3, 5, 6, 8, 19, 20, and 24 have a good affinity for the 1ej9 protein surface, involving some amino acid residues such as Ala351, Phe361, and Tyr426. Besides, the Ki for compounds 3, 5, 6, 8, 19, 20, and 24 was different compared with the controls; this data suggests that benzazepine derivatives 3, 5, 6, 8, 19, 20, and 24 could act as 1ej9 protein inhibitors. This phenomenon could translate into changes in the biological activity of topoisomerase I. However, it is important to mention that alternative experiments are needed to evaluate the activity of these compounds in a biological model.
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Copyright (c) 2027 Marcela Rosas Nexticapa, Magdalena Álvarez-Ramírez, Enrique Bonilla-Zavaleta, Martha Paola Rascón-Díaz, Abril Ramírez-Higuera
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