Physico-chemical properties analysis from the docking of some imidazole derivatives with the Ebola-viral matrix protein (VP40)
DOI:
https://doi.org/10.14295/bjs.v6i3.944Keywords:
docking, imidazole derivatives, Ebola virusAbstract
Ebola is a serious and often fatal viral disease; it is important to mention that some compounds, such as azaguanine-8, favipiravir, and galidesivir, have been used to control this clinical pathology; however, the results are very poor due to their limited effectiveness. This study aimed to determine the docking of imidazole derivatives (1-43) with the VP40 protein involved in the structure of the Ebola virus, using the 5B0V protein as a theoretical tool in the DockingServer program. In addition, imidazole, azagaubine-8, estradiol benzoate, favipiravir, galidesivir, clotrimazole, and L-tetrahydropalmatine were used as controls. The results showed differences in the docking of imidazole derivatives with amino acid residues involved in the 5B0V protein surface compared with the controls. Besides, the Ki values for compounds 23, 24, and 39 were lower compared with the controls. Other data indicate that the Ki values for imidazole derivatives 19 and 42 were lower than those of estradiol benzoate, favipiravir, galidesivir, L-tetrahydropalmatine, and imidazole. Besides, the Ki values for the compounds 3, 17, 19, 21, 34, and 37 were lower in comparison with L-tetrahydropalmatine and imidazole. Finally, the compound's Ki value for 13 was lower compared with imidazole; all this data suggests that compounds 3, 13, 17, 19, 21, 23, 24, 34, 37, 39, and 42 may have a good affinity for the 5B0V protein and could act as VP40 protein inhibitors.
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Copyright (c) 2027 Magdalena Álvarez-Ramírez, Marcela Rosas-Nexticapa, Enrique Bonilla-Zavaleta, Montserrat Alheli Melgarejo-Gutiérrez, Martha Paola Rascón-Díaz, Abril Ramírez-Higuera
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