Molecular coupling of inhibitor potentials of Niemann Pick C1, involved in the transmission of the Ebola virus

Acoplamiento molecular de potenciales inhibidores de Niemann Pick C1, involucrada en la transmisión del virus del Ébola

Abstract

In this work, potential inhibitors of Ebola virus transmission were designed by analyzing the binding site of the Niemann Pick C1 protein, by means of molecular docking. For this investigation, a study of the binding site of the protein with cholesterol was carried out using the programs protein plus and Castp; Following this, the validation of the method was carried out using the Ligplot +, USCF Chimera software and AutoDockTools. Subsequently, molecules from other investigations were taken to study their interactions and based on this, new molecules were designed to which molecular coupling was applied to be able to choose the molecules with the best binding energies and finally a study was carried out on this selected group. Of the pharmacokinetic properties by means of Swiss ADME. Structures 18(a) and 22(b) presented the best results in the bioavailability radar, both present a high gastrointestinal absorption, comply with the Lipinski rules and their values ​​are within the established parameters, thus considering these molecules with great potential as inhibitors of the Ebola virus.