ESI MS, NMR and PM5 semiempirical studies of oligomycin A and its complexes with Li+ and Na+ cations

被引:12
作者
Gierczyk, B
Schroeder, G
Przybylski, P
Brzezinski, B
Bartl, F
Zundel, G
机构
[1] Adam Mickiewicz Univ Poznan, Fac Chem, PL-60780 Poznan, Poland
[2] Humboldt Univ, Univ Klinikum, Charite, Inst Med Phys & Biophys, D-10098 Berlin, Germany
[3] Univ Munich, Inst Phys Chem, D-80333 Munich, Germany
关键词
oligomycin A; oligomycin A complexes; monovalent cations; ESI MS; H-1; NMR; C-13; Li-7; Na-23; PM5;
D O I
10.1016/j.molstruc.2004.11.044
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The ability to complex formation of oligomycin A (OLA) with monovalent cations was studied by the ESI mass spectrometry, H-1, C-13, Li-7 and Na-23 NMR spectroscopic and PM5 semiempirical methods. The ESI MS spectra indicated that OLA formed stable 1: 1 complexes with all monovalent cations irrespective of the stoichiometry and cone voltage values used. With increasing cone voltages only the degradations of the OLA-Li+ and OLA-Na+ complexes with formation of fragmentary metal cation complexes were found. For OLA complexes with K+, Rb+ and Cs+ cations, with increasing cone voltage the fragmentation of these complexes occurred without the formation of fragmentary metal cation complexes. On the basis of the NMR studies the assignment of the signals of hydroxyl groups in the spectrum of OLA was made and the spectra of its complexes evidenced the involvement of certain oxygen atoms in the complexation process. The PM5 semiempirical calculations allowed visualizations of all structures of the OLA-monovalent cation complexes as well as the fragmentary cations. The most interesting structure was found for OLA-Li+ complex, in which the Li+ cation is fully isolated from the interactions with the environment. (c) 2004 Elsevier B.V. All rights reserved.
引用
收藏
页码:261 / 270
页数:10
相关论文
共 23 条
[11]   Multinuclear NMR, FT-IR, ESI MS studies and PM5 semiempirical calculations of new ethylene glycol ester of lasalocid acid and their complexes with K+ cation [J].
Pankiewicz, R ;
Pawlowska, A ;
Schroeder, G ;
Przybylski, P ;
Brzezinski, B ;
Bartl, F .
JOURNAL OF MOLECULAR STRUCTURE, 2004, 694 (1-3) :55-61
[12]   Multinuclear NMR and FTIR studies of new polyoxaalkyl esters of lasalocid and their complexes with lithium and sodium cations [J].
Pankiewicz, R ;
Schroeder, G ;
Gierczyk, B ;
Brzezinski, B ;
Bartl, F .
BIOPOLYMERS, 2002, 65 (02) :95-110
[13]   ESI MS and PM5 semiempirical studies of gossypol Schiff base with (R)-tetrahydrofurfurylamine complexes and monovalent cations [J].
Przybylski, P ;
Wlodarz, M ;
Schroeder, G ;
Pankiewicz, R ;
Brzezinski, B ;
Bartl, F .
JOURNAL OF MOLECULAR STRUCTURE, 2004, 693 (1-3) :95-102
[14]   Schiff base of gossypol with 3,6,9-trioxa-decylamine complexes with monovalent cations studied by mass spectrometry, 1H-NMR, FTIR, and PM5 semiempirical methods [J].
Przybylski, P ;
Ilkevych, N ;
Schroeder, G ;
Brzezinski, B ;
Bartl, F .
BIOPOLYMERS, 2004, 73 (04) :470-483
[15]  
Rendon Dairo A., 2000, Archivos del Instituto de Cardiologia de Mexico, V70, P130
[16]   FTIR and NMR studies of bis(oxaalkyl) sulphates(IV) and their complexes with proton and some metal cations [J].
Schroeder, G ;
Gierczyk, B ;
Leska, B ;
Wojciechowski, G ;
Pankiewicz, R ;
Brzezinski, B ;
Bartl, F .
JOURNAL OF MOLECULAR STRUCTURE, 2002, 607 (01) :9-17
[17]   23Na NMR and FT-IR studies of sodium complexes with the ionophore lasalocid in solution [J].
Schroeder, G ;
Gierczyk, B ;
Brzezinski, B ;
Rózalski, B ;
Bartl, F ;
Zundel, G ;
Sosnicki, J ;
Grech, E .
JOURNAL OF MOLECULAR STRUCTURE, 2000, 516 (01) :91-98
[18]  
SMITH RM, 1954, ANTIBIOT CHEMOTHER, V4, P962
[19]   OPTIMIZATION OF PARAMETERS FOR SEMIEMPIRICAL METHODS .3. EXTENSION OF PM3 TO BE, MG, ZN, GA, GE, AS, SE, CD, IN, SN, SB, TE, HG, TL, PB, AND BI [J].
STEWART, JJP .
JOURNAL OF COMPUTATIONAL CHEMISTRY, 1991, 12 (03) :320-341
[20]   OPTIMIZATION OF PARAMETERS FOR SEMIEMPIRICAL METHODS .1. METHOD [J].
STEWART, JJP .
JOURNAL OF COMPUTATIONAL CHEMISTRY, 1989, 10 (02) :209-220