Abstract

ENSUNCHO, Adolfo E.; ROBLES, Juana R.  and  CHAVEZ, Juan L.. Inhibition of the Niemann Pick C1 protein involved in the transmission of the Ebola virus: a molecular docking study. Inf. tecnol. [online]. 2020, vol.31, n.4, pp.179-188. ISSN 0718-0764.  http://dx.doi.org/10.4067/S0718-07642020000400179.

This research article proposes a systematic path for the generation of compounds that inhibit the Ebola virus through a molecular docking study. Ebola virus anchoring occurs in the Niemann Pick C1 (NPC1) protein, which is responsible for transporting cholesterol in the endosome/lysosome system. Molecules that have been experimentally reported as possible virus inhibitors were used to assess a possible competitive inhibition in these molecular systems. Several molecules with affinity energies were taken by the active sites, which allowed to identifying the pharmacokinetic potential of these molecules. Adsorption, distribution, metabolism, and excretion of these molecules were also examined. In conclusion, the results obtained show the great inhibitory potential of the A, B, I, J, and K molecules on the anchoring of the Ebola virus glycoprotein with the Niemann Pick C1 protein.

Keywords : Ebola virus; Niemann Pick C1; molecular docking, pharmacokinetic, competitive inhibition.

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