CONFORMATIONAL-ANALYSIS OF BRADYKININ BY ANNEALED MOLECULAR-DYNAMICS AND COMPARISON TO NMR-DERIVED CONFORMATIONS

被引：33

作者：

SALVINO, JM

SEOANE, PR

DOLLE, RE

机构：

[1] Medicinal Chemistry Department, Pharmaceutical Research Division, Sterling Winthrop, Inc., Malvern, Pennsylvania

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 1993年 / 14卷 / 04期

关键词：

D O I：

10.1002/jcc.540140407

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Conformational analysis of bradykinin (BK), a nonapeptide of the sequence RPPGFSPFR, was accomplished using annealed molecular dynamics (AMD) at 1000 K in BIOGRAF 2.2. One hundred anneal cycles produced 100 conformations over approximately 2000 ps. These conformations were compared to structures derived by nuclear magnetic resonance (NMR) methods for similar shape and energy. Energy minimization of relevant conformations using both BIOGRAF 2.2 and AMBER 3.0a revealed that the AMD-determined conformations are in the same energy range as the NMR-determined structures. Also, the shape of the relevant conformations appeared similar, suggesting that AMD is a good tool for the conformational analysis of small peptide ligands.

引用

页码：438 / 444

页数：7

共 37 条

[1]

BRYSTROV VF, 1988, B MAGN RESON, V8, P84

[2] DISSOCIATION OF BRADYKININ-INDUCED PROSTAGLANDIN FORMATION FROM PHOSPHATIDYLINOSITOL TURNOVER IN SWISS 3T3 FIBROBLASTS - EVIDENCE FOR G-PROTEIN REGULATION OF PHOSPHOLIPASE-A2 [J].

BURCH, RM ;

AXELROD, J .

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 1987, 84 (18) :6374-6378

[3] BRADYKININ RECEPTOR ANTAGONISTS [J].

BURCH, RM ;

FARMER, SG ;

STERANKA, LR .

MEDICINAL RESEARCH REVIEWS, 1990, 10 (02) :237-269

[4]

Cann J R, 1983, Adv Exp Med Biol, V156, P495

[5] CONFORMATIONAL ASPECTS OF THE INTERACTION OF BRADYKININ AND RELATED PEPTIDES WITH SODIUM DODECYL-SULFATE [J].

CANN, JR ;

VAVREK, RJ ;

STEWART, JM ;

MUELLER, DD .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1990, 112 (04) :1357-1364

[6] INTERACTION OF BRADYKININ WITH SODIUM DODECYL-SULFATE AND CERTAIN ACIDIC LIPIDS [J].

CANN, JR ;

VATTER, A ;

VAVREK, RJ ;

STEWART, JM .

PEPTIDES, 1986, 7 (06) :1121-1130

[7]

CANN JR, 1987, INT J PEPT PROT RES, V29, P486

[8]

CHOU PY, 1979, BIOPHYS J, V26, P367, DOI 10.1016/S0006-3495(79)85259-5

[9] ROLE OF MEMBRANE-LIPIDS IN PEPTIDE-HORMONE FUNCTION - BINDING OF ENKEPHALINS TO MICELLES [J].

DEBER, CM ;

BEHNAM, BA .

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA-BIOLOGICAL SCIENCES, 1984, 81 (01) :61-65

[10] CONFORMATIONAL DIVERSITY OF BRADYKININ IN AQUEOUS-SOLUTION [J].

DENYS, L ;

BOTHNERBY, AA ;

FISHER, GH ;

RYAN, JW .

BIOCHEMISTRY, 1982, 21 (25) :6531-6536

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