Molecular modelling of receptors of physiologically active compounds for medicinal chemistry purposes

被引：7
|
作者：
Baskin, I. I. [1 ]
Palyulin, V. A. [1 ]
Zefirov, N. S. [1 ]
机构：
[1] Moscow MV Lomonosov State Univ, Dept Chem, Moscow 119991, Russia
来源：
RUSSIAN CHEMICAL REVIEWS | 2009年 / 78卷 / 06期
关键词：
DE-NOVO DESIGN; PROTEIN-STRUCTURE PREDICTION; EMPIRICAL SCORING FUNCTIONS; HIGH-THROUGHPUT DOCKING; BINDING FREE-ENERGY; METABOTROPIC GLUTAMATE RECEPTORS; ACID SUBSTITUTION MATRICES; A(2B) ADENOSINE RECEPTOR; DISTANCE GEOMETRY METHOD; CRYSTAL-STRUCTURE;
D O I：
10.1070/RC2009v078n06ABEH004032
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
A general strategy of molecular modelling of biological receptors and their interaction with ligands is considered. Procedures for construction of protein 3D models, molecular docking, model quality assessment and determination of the free energy of protein binding with ligands are discussed. Methods of molecular design of novel drugs based on molecular models of biological targets, namely, virtual screening and de novo design are presented. Application of the approaches listed above to modelling of a number of pharmacologically significant receptors, analysis of receptor-ligand interactions and design of novel biologically active organic compounds is exemplified. The bibliography includes 314 references.
引用
收藏
页码：495 / 511
页数：17
相关论文
共 50 条
  • [1] Physiologically active compounds interacting with glutamate receptors
    Zefirov, ON
    Zefirov, NS
    RUSSIAN JOURNAL OF ORGANIC CHEMISTRY, 2000, 36 (09) : 1231 - 1258
  • [2] Medicinal chemistry in academia: molecular recognition with biological receptors
    Hof, F
    Diederich, F
    CHEMICAL COMMUNICATIONS, 2004, (05) : 477 - 480
  • [3] Physiologically active compounds interacting with serotonin (5-hydroxytryptamine) receptors
    Zefirova, O.N.
    Zefirov, N.S.
    Russian Chemical Reviews, 2001, 70 (04) : 333 - 355
  • [4] Physiologically active compounds interacting with serotonin (5-hydroxytryptamine) receptors
    Zefirova, ON
    Zefirov, NS
    USPEKHI KHIMII, 2001, 70 (04) : 382 - 407
  • [5] MEETING OF THE BUREAU OF THE DEPARTMENT OF BIOCHEMISTRY, BIOPHYSICS AND CHEMISTRY OF PHYSIOLOGICALLY ACTIVE COMPOUNDS
    VERZILOV, VV
    VESTNIK AKADEMII NAUK SSSR, 1981, (11) : 97 - 98
  • [6] Medicinal chemistry of ρ GABAC receptors
    Ng, Clarissa K. L.
    Kim, Hye-lim
    Gavande, Navnath
    Yamamoto, Izumi
    Kumar, Rohan J.
    Mewett, Kenneth N.
    Johnston, Graham A. R.
    Hanrahan, Jane R.
    Chebib, Mary
    FUTURE MEDICINAL CHEMISTRY, 2011, 3 (02) : 197 - 209
  • [7] SYMPOSIUM ON PHYSIOLOGICALLY ACTIVE SYNTHETIC AND OTHER MEDICINAL POLYMERS
    VALUEV, LI
    VYSOKOMOLEKULYARNYE SOEDINENIYA SERIYA A, 1976, 18 (10): : 2379 - 2380
  • [8] MEDICINAL CHEMISTRY OF MESOIONIC COMPOUNDS
    KIER, LB
    ROCHE, EB
    JOURNAL OF PHARMACEUTICAL SCIENCES, 1967, 56 (02) : 149 - &
  • [9] Bismuth compounds in medicinal chemistry
    Salvador, Jorge A. R.
    Figueiredo, Sandra A. C.
    Pinto, Rui M. A.
    Silvestre, Samuel M.
    FUTURE MEDICINAL CHEMISTRY, 2012, 4 (11) : 1495 - 1523
  • [10] Coordination compounds in medicinal chemistry
    Schwietert, CW
    McCue, JP
    COORDINATION CHEMISTRY REVIEWS, 1999, 184 : 67 - 89
12345