Table of Contents
ISRN Pharmaceutics
Volume 2013 (2013), Article ID 818364, 8 pages
http://dx.doi.org/10.1155/2013/818364
Research Article

In Silico Prediction of Interactions between Site II on Human Serum Albumin and Profen Drugs

Basic Medical Science and Molecular Medicine, Tokai University School of Medicine, 143 Shimokasuya, Isehara, Kanagawa 259-1193, Japan

Received 21 January 2013; Accepted 6 February 2013

Academic Editors: R. A. Caceres, A. Ghosal, and H. Sah

Copyright © 2013 Hideto Isogai and Noriaki Hirayama. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Abstract

Since binding of a drug molecule to human serum albumin (HSA) significantly affects the pharmacokinetics of the drug, it is highly desirable to predict the binding affinity of the drug. Profen drugs are a widely used class of nonsteroidal anti-inflammatory drugs and it has been reported that several members of the profen class specifically bind to one of the main binding sites named site II. The actual binding mode of only ibuprofen has been directly confirmed by X-ray crystallography. Therefore, it is of interest whether other profen drugs are site II binders. Docking simulations using multiple template structures of HSA from three crystal structures of complexes between drugs and HSA have demonstrated that most of the currently available profen drugs should be site II binders.