Conformational Analysis of Toxogonine, TMB-4 and HI-6 using PM6 and RM1 Methods

被引：33
|
作者：
Goncalves, Arlan da Silva [1 ]
Franca, Tanos C. C. [2 ]
Figueroa-Villar, Jose D. [2 ]
Pascutti, Pedro G. [1 ]
机构：
[1] Univ Fed Rio de Janeiro, Inst Biofis Carlos Chagas Filho, BR-21941902 Rio De Janeiro, Brazil
[2] Inst Mil Engn, Secao Engn Quim, Div Ensino & Pesquisa, BR-22290270 Rio De Janeiro, Brazil
来源：
JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY | 2010年 / 21卷 / 01期
关键词：
acetylcholinesterase; conformational analysis; oximes; neurotoxic agents; BROMIDE DIOXIME TMB-4; MOLECULAR-DYNAMICS; ACETYLCHOLINESTERASE; REACTIVATION; TABUN; PRALIDOXIME; COMPLEX; OXIMES;
D O I：
10.1590/S0103-50532010000100025
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
In this work, after validation by comparison with results obtained by DFT, the semi-empirical methods RM1 and PM6 were employed to perform conformational analysis of three oximes employed in chemical defense. The results suggested low energy conformations for those compounds that could be useful in further parameterizations for molecular modeling studies.
引用
收藏
页码：179 / U82
页数：7
相关论文
共 50 条
  • [41] Conformational analysis of [12]aneN4 (1,4,7,10-tetraazacyclododecane) and [14]aneN4 (1,4,8,11-tetraazacyclotetradecane) using molecular mechanics and ab initio methods
    Bultinck, P
    Van Alsenoy, C
    Goeminne, A
    Van de Vondel, D
    JOURNAL OF PHYSICAL CHEMISTRY A, 2000, 104 (50): : 11801 - 11809
  • [42] Theoretical Modeling (Sparkle RM1 and PM7) and Crystal Structures of the Luminescent Dinuclear Sm(III) and Eu(III) Complexes of 6,6,7,7,8,8,8-Heptafluoro-2,2-dimethy1-3,5-octanedione and 2,3Bis(2-pyridyl)pyrazine: Determination of Individual Spectroscopic Parameters for Two Unique Eu3+ Sites
    Ganaie, Aabid Bashir
    Iftikhar, Khalid
    ACS OMEGA, 2021, 6 (33): : 21207 - 21226
  • [43] Sustainability analysis of Ti-6Al-4V machining using statistical design methods: Effects of cooling techniques and machining strategies
    Hegab H.
    Hosseini A.
    Deiab I.
    Kishawy H.A.
    International Journal of Sustainable Manufacturing, 2021, 5 (01): : 1 - 22
  • [44] PREPARATION AND CONFORMATIONAL-ANALYSIS OF STEREOISOMERIC 1,6,7,11B-TETRAHYDRO-2H[1,3]OXAZINO[4,3-A]ISOQUINOLINE-4-ONE DERIVATIVES
    LAZAR, L
    FULOP, F
    DOMBI, G
    BERNATH, G
    ARGAY, G
    KALMAN, A
    MAGYAR KEMIAI FOLYOIRAT, 1990, 96 (08): : 349 - 356
  • [45] Conformational analysis of substituted 5,6,7,8-tetrahydrodibenzo[a,c]cyclo-octene:: comparison of 1H NMR, molecular mechanics and semiempirical methods
    Rashidi-Ranjbar, P
    Najafpour, J
    Piri, F
    JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 1998, 11 (11) : 781 - 786
  • [46] Teorethical studies of the stability of 8a-alkyll-1,2,3,4,6,8a-hexahydronaphtalen-1-ones using semiempirical methods
    Labadie, GR
    Cravero, RM
    Estiú, G
    Sierra, MG
    MOLECULES, 2000, 5 (03) : 453 - 454
  • [47] Conformational and structural analysis of 6-(4-methoxy-phenyl)1,5,7a-triphenyl-tetrahydro-imidazo[1,5-b][1,2,4]oxadiazol-2-one
    Aygün, M
    Karabiyik, H
    Coskun, N
    SPECTROSCOPY LETTERS, 2004, 37 (06) : 553 - 564
  • [48] Enantioselective synthesis of 4,5,6,7-tetrahydro-4-oxo-benzofuran-5-yl acetate and 1-benzyl-4,5,6,7-tetrahydro-4-oxo-1(H)-indol-5-yl acetate using chemoenzymatic methods
    Demir, Ayhan S.
    Caliskan, Zerrin
    Sahin, Ertan
    JOURNAL OF MOLECULAR CATALYSIS B-ENZYMATIC, 2007, 44 (3-4) : 87 - 92
  • [49] Conformational analysis of linear peptide (Glu1-Leu2-Leu3-Gly4-Gly5-Arg6-Phe7NH2)
    Demir, L
    Karabulut, A
    Budak, G
    Sahin, Y
    Sefteroglu, N
    TURKISH JOURNAL OF CHEMISTRY, 1999, 23 (03): : 257 - 262
  • [50] Synthesis of 6H-pyrrolo[3′,4′:2,3][1,4]diazepino[6,7,1-hi]indole-8,10(7H,9H)-diones using 3-bromo-4-(indol-1-yl)maleimide scaffold
    Lakatosh, SA
    Luzikov, YN
    Preobrazhenskaya, MN
    ORGANIC & BIOMOLECULAR CHEMISTRY, 2003, 1 (05) : 826 - 833
12345