Computational study of the binding orientation and affinity of PPARγ agonists: inclusion of ligand-induced fit by cross-docking-Reference-Cited by-同舟云学术

Computational study of the binding orientation and affinity of PPARγ agonists: inclusion of ligand-induced fit by cross-docking

Published:2016 Issue:69 Volume:6 Page:64756-64768
ISSN:2046-2069
Container-title:RSC Advances
language:en
Short-container-title:RSC Adv.

Author:

Muñoz-Gutierrez Camila¹²³⁴,Adasme-Carreño Francisco¹²³⁴,Fuentes Eduardo⁵⁶⁷⁸³,Palomo Iván⁵⁶⁷⁸³,Caballero Julio¹²³⁴

Affiliation:

1. Centro de Bioinformatica y Simulacion Molecular (CBSM)

2. Universidad de Talca

3. Talca

4. Chile

5. Department of Clinical Biochemistry and Immunohematology

6. Faculty of Health Sciences

7. Interdisciplinary Excellence Research Program on Healthy Aging (PIEI-ES)

8. Talca University

Abstract

A cross-docking study for describing differential binding energies of PPARγ and agonists was successful after the inclusion of protein flexibility through the use of several crystal receptor conformations.

Funder

Comisión Nacional de Investigación Científica y Tecnológica

Fondo Nacional de Desarrollo Científico y Tecnológico

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemical Engineering,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2016/RA/C6RA12084A

Reference47 articles.

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