De novo structure-based design of bisurea hosts for tetrahedral oxoanion guests

被引：73

作者：

Bryantsev, VS ^{[1
]}

Hay, BP ^{[1
]}

机构：

[1] Pacific NW Natl Lab, Div Chem Sci, Richland, WA 99352 USA

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 2006年 / 128卷 / 06期

关键词：

D O I：

10.1021/ja056699w

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

This paper presents a computational approach to the deliberate design of improved host architectures. De novo molecule building software, HostDesigner, is interfaced with molecular mechanics software, GMMX, providing a tool for generating and screening millions of potential structures. The efficacy of this computer-aided design methodology is illustrated with a search for bisurea podands that are structurally organized for complexation with tetrahedral oxoanions.

引用

页码：2035 / 2042

页数：8

共 74 条

[1] Computational methods to predict binding free energy in ligand-receptor complexes [J].

Ajay ;

Murcko, MA .

JOURNAL OF MEDICINAL CHEMISTRY, 1995, 38 (26) :4953-4967

[2] SYNTHETIC ANALOGS OF THE RISTOCETIN BINDING-SITE - NEUTRAL, MULTIDENTATE RECEPTORS FOR CARBOXYLATE RECOGNITION [J].

ALBERT, JS ;

HAMILTON, AD .

TETRAHEDRON LETTERS, 1993, 34 (46) :7363-7366

[3] Synthesis of tweezer-type receptors for the recognition of anions:: observation of an additive effect of hydrogen bonds on nitrate binding [J].

Albrecht, M ;

Zauner, J ;

Burgert, R ;

Röttele, H ;

Fröhlich, R .

MATERIALS SCIENCE & ENGINEERING C-BIOMIMETIC AND SUPRAMOLECULAR SYSTEMS, 2001, 18 (1-2) :185-190

[4] Chiral receptors for phosphate ions [J].

Amendola, V ;

Boiocchi, M ;

Esteban-Gómez, D ;

Fabbrizzi, L ;

Monzani, E .

ORGANIC & BIOMOLECULAR CHEMISTRY, 2005, 3 (14) :2632-2639

[5] MICRO-CALORIMETRIC STUDY OF MACROCYCLIC EFFECT - ENTHALPIES OF FORMATION OF COPPER(II) AND ZINC(II) COMPLEXES WITH SOME TETRA-AZA MACROCYCLIC LIGANDS IN AQUEOUS-SOLUTION [J].

ANICHINI, A ;

FABBRIZZI, L ;

PAOLETTI, P ;

CLAY, RM .

JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS, 1978, (06) :577-583

[6] New "cholapod" anionophores; high-affinity halide receptors derived from cholic acid [J].

Ayling, AJ ;

Pérez-Payán, MN ;

Davis, AP .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2001, 123 (50) :12716-12717

[7]

Beer PD, 2001, ANGEW CHEM INT EDIT, V40, P486, DOI 10.1002/1521-3773(20010202)40:3<486::AID-ANIE486>3.3.CO

[8]

2-G

[9]

Bianchi A, 1997, SUPRAMOLECULAR CHEMISTRY OF ANIONS, P217

[10] Computational tools for structure-based ligand design [J].

Bohm, HJ .

PROGRESS IN BIOPHYSICS & MOLECULAR BIOLOGY, 1996, 66 (03) :197-210

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