title: Titanocene anticancer complexes and their binding mode of action to human serum albumin: a computational study.
abstract: Due to the pivotal role played by human serum albumin (HSA) in the transport and cytotoxicity of titanocene complexes, a docking study has been performed on a selected set of titanocene complexes to aid in the current understanding of the potential mode of action of these titanocenes upon binding HSA. Analysis of the docking results has revealed potential binding at the known drug binding sites in HSA and has provided some explanation for the specificity and subsequent cytotoxicity of these titanocenes. Additionally, a new alternative binding site for these titanocenes has been postulated.
authors.affiliation: School of Pharmacy, University of Reading, Whiteknights Campus, Reading, RG6 6AD, UK.
authors.forename: Susan W
authors.initials: SW
authors.lastname: Sarsam
authors.forename: David R
authors.initials: DR
authors.lastname: Nutt
authors.forename: Katja
authors.initials: K
authors.lastname: Strohfeldt
authors.forename: Kimberly A
authors.initials: KA
authors.lastname: Watson
mesh_terms: D000818:Animals; D000970:Antineoplastic Agents / Q000737:chemistry* / Q000378:metabolism; D001665:Binding Sites; D045744:Cell Line, Tumor; D019295:Computational Biology; D006801:Humans; D056004:Molecular Dynamics Simulation; D009942:Organometallic Compounds / Q000737:chemistry* / Q000378:metabolism; D011485:Protein Binding; D015203:Reproducibility of Results; D012709:Serum Albumin / Q000737:chemistry* / Q000378:metabolism; D013552:Swine; D014025:Titanium / Q000737:chemistry
chemical_list: D000970:Antineoplastic Agents; D009942:Organometallic Compounds; D012709:Serum Albumin; C406884:titanocene; D014025:Titanium