title: Paclitaxel binding to human serum albumin--automated docking studies.
abstract: A computational approach was used to study the interaction of the potent anticancer drug paclitaxel (Taxol) with human serum albumin. The primary and secondary binding sites were located at the interface of subdomains IIA and IIIA, and in the cleft between domains I and III of the protein, respectively. The C13 side chain and the baccatin core of paclitaxel were found to contribute approximately equally to the binding energy at the primary site, whereas the binding mode appears to be governed by the C13 side chain.
authors.affiliation: Faculty of Science, University of Ontario Institute of Technology, 2000 Simcoe Street North, Oshawa, Ont., Canada L1H 7K4. krisztina.paal@uoit.ca
authors.forename: Krisztina
authors.initials: K
authors.lastname: Paal
authors.forename: Aliaksei
authors.initials: A
authors.lastname: Shkarupin
authors.forename: Laura
authors.initials: L
authors.lastname: Beckford
mesh_terms: D000972:Antineoplastic Agents, Phytogenic / Q000737:chemistry / Q000494:pharmacology*; D001331:Automation; D001665:Binding Sites; D019295:Computational Biology; D006801:Humans; D008958:Models, Molecular; D015394:Molecular Structure; D017239:Paclitaxel / Q000737:chemistry / Q000494:pharmacology*; D011485:Protein Binding; D012709:Serum Albumin / Q000737:chemistry / Q000378:metabolism*
chemical_list: D000972:Antineoplastic Agents, Phytogenic; D012709:Serum Albumin; D017239:Paclitaxel