Incorporating protein flexibility into docking and structure-based drug design

被引：25

作者：

Barril, Xavier ^{[1
,2
]}

Fradera, Xavier ^{[3
]}

机构：

[1] ICREA, Barcelona 08028, Spain

[2] Univ Barcelona, Fac Farm, Dept Fis Quim, E-08028 Barcelona, Spain

[3] Organon Labs Ltd, Organon Res Scotland, Dept Med Chem, Newhouse ML1 5SH, Lancs, England

来源：

EXPERT OPINION ON DRUG DISCOVERY | 2006年 / 1卷 / 04期

关键词：

allostery; conformational flexibility; docking; induced-fit; structure-based drug design;

D O I：

10.1517/17460441.1.4.335

中图分类号：

R9 [药学];

学科分类号：

1007 ;

摘要：

The use of structure in drug design has become widespread, mainly thanks to recent advances in crystallography. Nevertheless, biological macromolecules are intrinsically flexible and it is increasingly evident that their function depends critically on both their structure and dynamics. In this review the authors discuss the implications of protein flexibility for drug design and review recent progress in incorporating protein flexibility into docking and structure-based drug design.

引用

页码：335 / 349

页数：15

共 50 条

[1] Accommodating Protein Flexibility for Structure-Based Drug Design
Lin, Jung-Hsin
[J]. CURRENT TOPICS IN MEDICINAL CHEMISTRY, 2011, 11 (02) : 171 - 178
[2] Protein flexibility:: The ultimate limitation to structure-based drug design?
Rauh, D
Günther, J
Stubbs, MT
Klebe, G
[J]. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2003, 225 : U790 - U790
[3] Protein structure-based drug design: from docking to molecular dynamics
Sledz, Pawel
Caflisch, Amedeo
[J]. CURRENT OPINION IN STRUCTURAL BIOLOGY, 2018, 48 : 93 - 102
[4] Structure-based drug design: Docking and scoring
Kroemer, Romano T.
[J]. CURRENT PROTEIN & PEPTIDE SCIENCE, 2007, 8 (04) : 312 - 328
[5] Relationship between Protein Flexibility and Binding: Lessons for Structure-Based Drug Design
Alvarez-Garcia, Daniel
Barril, Xavier
[J]. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2014, 10 (06) : 2608 - 2614
[6] Molecular Docking and Structure-Based Drug Design Strategies
Ferreira, Leonardo G.
dos Santos, Ricardo N.
Oliva, Glaucius
Andricopulo, Adriano D.
[J]. MOLECULES, 2015, 20 (07) : 13384 - 13421
[7] Ligand docking for structure-based drug design.
Jiang, X
Venkatachalam, CM
Oldfield, T
Waldman, M
[J]. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1999, 217 : U697 - U697
[8] PROTEIN STRUCTURE-BASED DRUG DESIGN
WHITTLE, PJ
BLUNDELL, TL
[J]. ANNUAL REVIEW OF BIOPHYSICS AND BIOMOLECULAR STRUCTURE, 1994, 23 : 349 - 375
[9] Protein flexibility is an important component of structure-based drug discovery
Carlson, HA
[J]. CURRENT PHARMACEUTICAL DESIGN, 2002, 8 (17) : 1571 - 1578
[10] Computational structure-based drug design: Predicting target flexibility
Iglesias, Jelisa
Saen-oon, Suwipa
Soliva, Robert
Guallar, Victor
[J]. WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 2018, 8 (05)

← 1 2 3 4 5 →