Molecular model, dopamine

DMF, see Dimethylformamide DM SO, see Dimethyl sulfoxide DMT (dimethoxytrilyl ether), DNA synthesis and, 1114 DNA, see Deoxyribonucleic acid DNA fingerprinting, 1118-1119 reliability of, 1119 STR loci and, 1118 Dopamine, molecular model of. 930 Double bond, electronic structure of, 16... 

Fig. 2. Molecular modeling of dopamine D2 receptor agonists used to define the molecular conformation needed for selective high affinity binding.

Figure 3 The chemical structures of the ligands used in the molecular modeling study of the Di dopamine receptor. The ligands were divided into two groups (active and inactive) based on their pharmacological properties. The hypothesized pharmacophoric elements are shown in bold.

Molar absorptivity. 502 Molecular ion (M+), 410 Molecular mechanics. 130 Molecular model, dopamine, 930 acetaminophen, 29 acetylene, 18 adenine, 67 adrenaline, 323 alanine, 28, 1016 alanylserine, 1028 rr helix, 1039 p-aminobenzoic acid, 25 anti periplanar geometry, 387 a recoline, 79 aspartame, 29 aspirin. 17 ball-and-stick, 61 /3-pleated sheet, 1039 p-bromoacetophenone, 449 bromocyclohexane, 121 butane, 80... 

Varady J, Wu X, Fang X, Min J, Hu Z, Levant B, Wang S. Molecular modeling of the three-dimensional structure of dopamine 3 (D3) subtype receptor discovery of novel and potent D3 ligands through a hybrid pharmacophore-and structure-based database searching approach. / Med Chem 2003 46 4377-92. 

Indarte M, Madura JD, Surratt CK (2008) Dopamine transporter comparative molecular modeling and binding site prediction using the LeuT(Aa) leucine transporter as a template. Proteins 70 1033-1046... 

Fig. 4 A molecular model of the dopamine D2 receptor with a ligand docked in the binding site. The model of the D2 receptor transmembrane helices was constructed from the coordinates of the bacteriorhodopsin structure derived from two-dimensional electron diffraction experiments and is consistent with the projection structure for rhodopsin. The transmembrane helices are represented by a solid ribbon and the drug, apomorphine, is a space filling representation. The top view looking down the helical axis of the receptor clearly delineates the seven transmembrane helices that are the key structural motif for the GPCR superfamily. Some of the helices are inclined relative to the perpendicular to the membrane plane. The bottom view is in the plane of the membrane with the extracellular space at the top of the figure. (Adapted from Ref.t f)...

Figure 8. Model of the dopamine receptor, with the (- -)-isobutactamol molecule superimposed, generated by the MMS-X computer-based molecular modeling and graphic display system. (Courtesy of Dr. G. Marshall, Washington University, St. Louis).

Dajani R, Cleasby A, Neu M, Wonacott AJ, Jhoti H, Hood AM, Modi S, Hersey A, Taskinen J, Cooke RM, Manchee GR, Coughtrie MW. X-ray crystal structure of human dopamine sulfotransferase, SULT1A3 Molecular modeling and quantitative structure-activity relationship analysis demonstrate a molecular basis for sulfotransferase substrate specificity. J Biol Chem 1999 274 37862-8. 

Y. C. Martin and J. W. Kebabian, in QSAR Rational Approaches to the Design of Bioactive Compounds, C. Silipo and A. Vittoria, Eds., Pharmacochemistry Library ries, Vol. 16, Elsevier, Amsterdam, 1991, pp. 469-472. Molecular Modelling-Based Design of Novel, Selective, Potent D1 Dopamine Agonists. 

Several plants produce compounds which are identical to animal neurotransmitters, such as acetylcholine and histamine in stinging hairs of Urtica, or serotonin and dopamine in several other species (Tables 3-9). That these compounds can serve as receptor agonists is apparent. Furthermore, quite a number of alkaloids are known whose structures share obvious structural elements with endogenous neurotransmitters (compare neurotransmitters in scheme I with alkaloids in II) and could thus function as structural analogues. If the three dimensional structure of the corresponding receptor or protein were known, the methodology of molecular modeling could be employed. This approach was not in the... 

K. M. (2000) Discovery of a novel dopamine transporter inhibitor, 4-hydroy-1 -methyl-4-(4-methylphenyl)-3-piperidyl 4-methylphenyl ketone, as a potential cocaine antagonist through 3D-database pharmacophore searching. Molecular modeling. Stracture-activity relationships, and behavioral pharmacological studies. J. Med. Chem. 43 351-360. 

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