Literature DB >> 13677478

Ligand binding to domain-3 of human serum albumin: a chemometric analysis.

Philip J Hajduk1, Renaldo Mendoza, Andrew M Petros, Jeffrey R Huth, Mark Bures, Stephen W Fesik, Yvonne C Martin.   

Abstract

A detailed chemometric analysis of ligand binding to domain-3A of human serum albumin is described. NMR and fluorescence data on a set of 889 chemically diverse compounds were used to develop a group contribution model based on 74 chemical fragments that is in good agreement with the experimental data (R2 = 0.94, Q2 = 0.90). The structural descriptors used in this analysis comprise a convenient look-up table for quantitatively estimating the effect that a particular group will have on albumin binding. This information can be valuable for optimizing a particular series of compounds for drug development.

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Year:  2003        PMID： 13677478     DOI： 10.1023/a:1025305520585

Source DB:  PubMed          Journal:  J Comput Aided Mol Des        ISSN： 0920-654X            Impact factor:   3.686


  16 in total

1.  Expression, refolding, and isotopic labeling of human serum albumin domains for NMR spectroscopy.

Authors:  H Mao; A H Gunasekera; S W Fesik
Journal:  Protein Expr Purif       Date:  2000-12       Impact factor: 1.650

2.  Cheminformatic models to predict binding affinities to human serum albumin.

Authors:  G Colmenarejo; A Alvarez-Pedraglio; J L Lavandera
Journal:  J Med Chem       Date:  2001-12-06       Impact factor: 7.446

3.  Quantum-Chemical Descriptors in QSAR/QSPR Studies.

Authors:  Mati Karelson; Victor S. Lobanov; Alan R. Katritzky
Journal:  Chem Rev       Date:  1996-05-09       Impact factor: 60.622

4.  RECAP--retrosynthetic combinatorial analysis procedure: a powerful new technique for identifying privileged molecular fragments with useful applications in combinatorial chemistry.

Authors:  X Q Lewell; D B Judd; S P Watson; M M Hann
Journal:  J Chem Inf Comput Sci       Date:  1998 May-Jun

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Authors:  D C Carter; X M He; S H Munson; P D Twigg; K M Gernert; M B Broom; T Y Miller
Journal:  Science       Date:  1989-06-09       Impact factor: 47.728

6.  Molecular similarity indices in a comparative analysis (CoMSIA) of drug molecules to correlate and predict their biological activity.

Authors:  G Klebe; U Abraham; T Mietzner
Journal:  J Med Chem       Date:  1994-11-25       Impact factor: 7.446

7.  Crystal structure of human serum albumin complexed with fatty acid reveals an asymmetric distribution of binding sites.

Authors:  S Curry; H Mandelkow; P Brick; N Franks
Journal:  Nat Struct Biol       Date:  1998-09

8.  Binding of the general anesthetics propofol and halothane to human serum albumin. High resolution crystal structures.

Authors:  A A Bhattacharya; S Curry; N P Franks
Journal:  J Biol Chem       Date:  2000-12-08       Impact factor: 5.157

9.  Crystal structure analysis of warfarin binding to human serum albumin: anatomy of drug site I.

Authors:  I Petitpas; A A Bhattacharya; S Twine; M East; S Curry
Journal:  J Biol Chem       Date:  2001-04-02       Impact factor: 5.157

10.  The effects of diminishing albumin binding to some Endothelin receptor antagonists.

Authors:  B G Szczepankiewicz; R B Bal; T W von Geldern; J R Wu-Wong; W J Chiou; D B Dixon; T J Opgenorth; D J Hoffman; A J Borre; K C Marsh; B N Nguyen
Journal:  Life Sci       Date:  1998       Impact factor: 5.037
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  7 in total

1.  Structural determinants of binding of aromates to extracellular matrix: a multi-species multi-mode CoMFA study.

Authors:  Yufen Zhang; Viera Lukacova; Vladimir Bartus; Stefan Balaz
Journal:  Chem Res Toxicol       Date:  2007-01       Impact factor: 3.739

Review 2.  Modeling kinetics of subcellular disposition of chemicals.

Authors:  Stefan Balaz
Journal:  Chem Rev       Date:  2009-05       Impact factor: 60.622

3.  Development of indole compounds as small molecule fusion inhibitors targeting HIV-1 glycoprotein-41.

Authors:  Guangyan Zhou; Dong Wu; Beth Snyder; Roger G Ptak; Harmeet Kaur; Miriam Gochin
Journal:  J Med Chem       Date:  2011-10-03       Impact factor: 7.446

4.  Effect of human serum albumin on the kinetics of 4-methylumbelliferyl-β-D-N-N'-N″ Triacetylchitotrioside hydrolysis catalyzed by hen egg white lysozyme.

Authors:  Cristian Calderon; Elsa Abuin; Eduardo Lissi; Rodrigo Montecinos
Journal:  Protein J       Date:  2011-08       Impact factor: 2.371

5.  Locating high-affinity fatty acid-binding sites on albumin by x-ray crystallography and NMR spectroscopy.

Authors:  J R Simard; P A Zunszain; C-E Ha; J S Yang; N V Bhagavan; I Petitpas; S Curry; J A Hamilton
Journal:  Proc Natl Acad Sci U S A       Date:  2005-12-05       Impact factor: 11.205

6.  Effect of human serum albumin on the kinetics of N-glutaryl-L-phenylalanine p-nitroanilide hydrolysis catalyzed by α-chymotrypsin.

Authors:  Elsa Abuin; Eduardo Lissi; Manuel Ahumada; Cristian Calderón
Journal:  Protein J       Date:  2011-02       Impact factor: 2.371

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

Authors:  Hideto Isogai; Noriaki Hirayama
Journal:  ISRN Pharm       Date:  2013-03-06
  7 in total

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