@TECHREPORT{Val,
author = { - Valencia Rodríguez, Catherine}
year = 2018
title = {Estudio computacional del acoplamiento molecular de XIAP-BIR3 con ligantes de núcleo estructural alquílfenol}
abstract = {X-Linked Inhibitor of Apoptosis Protein (XIAP) acts as a cellular apoptosis inhibitor due to its high selectivity to caspase 9. This caspase activates caspases 3 and 7 in an autocatalytic way to produce cellular death. Alanine-Valine-Proline-Isoleucine (AVPI) join XIAPBaculovirus Inhibitor of apoptosis (BIR3) protein Repeat to inhibit selectivity to caspase 9. Recent studies evidence embelin as a powerful XIAP inhibitor. Embelin is a target in
the study of low molecular mass ligands extracted from natural products, which has been used in traditional medicine. Embelin also is used as a reference compound in anti-cancer pharmaceutical products design. In this work, ligands extracted from Pipper gibbilimbum and Anarcadium occidentale were studied using molecular docking, with the autodock4.2  software package. The a nity between all the studied ligands and the BIR3 domain's active site BIR3 in XIAP was found. Also, was found that interactions in studied complexes have
coincidence between 90 and 100% with interactions embelin-XIAP-BIR3. Using binding free energy and inhibition constants, better ligand-receptor complexes were predicted.}
institution = {Universidad de Ciencias Aplicadas y Ambientales}