Paclitaxel binding to the fatty acid-induced conformation of human serum albumin - Automated docking studies

Paclitaxel (Taxol (R)) binding to the conformation of human serum albumin assumed in the presence of long-chain fatty acids was studied by automated docking. Reduced binding affinities at both the primary and secondary sites were predicted, compared to those characterizing the interaction with the fatty acid-free protein. The baccatin core of paclitaxel was found to play a more important role than its C13 side chain in determining the ligand binding mode as well as in contributing to the overall binding energy at the primary site. (c) 2007 Elsevier Ltd. All rights reserved.