Modelling Drugs and Receptors Using Potentials: Examples in the GPCRs' Domain

References

• Henderson , R. , Baldwin , J. M. , Ceska , T. A. , Zemlin , F. , Beckman , E. and Downing , K. H. 1990 . Model for the structure of bacteriorhodopsin based on high-resolution electron cryomicroscopy . J. Mol. Biol. , 213 : 899 – 929 .
   PubMed Web of Science ®Google Scholar
• Luecke , H. , Schobert , B. , Richter , H.-T. , Cartailler , J.-P. and Lanyi , J. K. 1999 . Structure of bacteriorhodopsin at 1.55 Å resolution . J. Mol. Biol. , 291 : 899 – 911 .
   PubMed Web of Science ®Google Scholar
• Kühlbrandt , W. 2000 . Bacteriorhodopsin—the movie . Nature , 406 : 569 – 570 .
   PubMedGoogle Scholar
• Subramaniam , S. and Henderson , R. 2000 . Molecular mechanism of vectorial proton translocation by bacteriorhodopsin . Nature , 406 : 653 – 657 .
   PubMed Web of Science ®Google Scholar
• Unger , V. M. , Hargrave , P. A. , Baldwin , J. M. and Schertler , G. F. 1997 . Arrangement of rhodopsin transmembrane α-helices . Nature , 389 : 203 – 206 .
   PubMed Web of Science ®Google Scholar
• Krebs , A. , Villa , C. , Edwards , P. C. and Schertler , G. F. X. 1998 . Characterisation of an improved two-dimensional P22121crystal from bovine rhodopsin . J. Mol. Biol. , 282 : 991 – 1003 .
   Google Scholar
• Palczewski , K. , Kumasaka , T. , Hori , T. , Behnke , C. A. , Motoshima , H. , Fox , B. A. , Le Trong , I. , Teller , D. C. , Okada , T. , Stenkamp , R. E. , Yamamoto , M. and Miyano , M. 2000 . Crystal structure of rhodopsin: a G protein-coupled receptor . Science , 289 : 739 – 745 .
   PubMed Web of Science ®Google Scholar
• Mayer , P. , Brunel , P. , Chaplain , C. , Piedecoq , C. , Calmel , F. , Schambel , P. , Chopin , P. , Wurch , T. , Pauwels , P. J. , Marien , M. , Vidaluc , J. L. and Imbert , T. 2000 . New substituted 1-(2,3-dihydrobenzo[1,4]dioxin-2-ylmethyl)piperidin-4-yl derivatives with 2-adrenoceptor antagonist activity . J. Med. Chem. , 43 : 3653 – 3664 .
   PubMed Web of Science ®Google Scholar
• Hibert , M. F. , Trumpp-Kallmeyer , S. , Bruinvels , A. and Hoflack , J. 1991 . Three-dimensional models of neurotransmitter G-binding protein-coupled receptors . Mol. Pharmacol. , 40 : 8 – 15 .
   PubMed Web of Science ®Google Scholar
• Hieble , J. P. , Bondinell , W. E. and Ruffolo , R. R. Jr. 1995 . α- and β-Adrenoceptors: from the gene to the clinic. 1. Molecular biology and adrenoceptor subclassification . J. Med. Chem. , 38 : 3415 – 3444 .
   PubMed Web of Science ®Google Scholar
• Ruffolo , R. R. Jr. , Bondinell , W. E. and Hieble , J. P. 1995 . α- and β-Adrenoceptors: from the gene to the clinic. 2. Structure-activity relationships and therapeutic applications . J. Med. Chem. , 38 : 3681 – 3716 .
   PubMed Web of Science ®Google Scholar
• Haapalinna , A. , Viitamaa , T. , MacDonald , E. , Savola , J. M. , Tuomisto , L. , Virtanen , R. and Heinonen , E. 1997 . Effects of a specific α2-adrenoceptor antagonist, atipamezole, on α2-, and α1-adrenoceptor subtypes binding, brain neurochemistry and behaviour in comparison with yohimbine . Naunyn-Schmiedeberg's Arch. Pharmacol. , 356 : 570 – 582 .
   Google Scholar
• Teeter , M. M. , Froimovitz , M. , Stec , B. and DuRand , C. J. 1994 . Homology modelling of the dopamine D2 receptor and its testing by docking of agonists and tricyclic antagonists . J. Med. Chem. , 37 : 2874 – 2888 .
   PubMed Web of Science ®Google Scholar
• Laguerre , M. , Saux , M. , Dubost , J. P. and Carpy , A. 1997 . MLPP: a program for the calculation of molecular lipophilicity potential in proteins . Pharm. Sci. , 3 : 217 – 222 .
   Google Scholar
• Kellog , G. E. , Semus , S. F. and Abraham , D. J. 1991 . HINT: a new method of empirical hydrophobic field calculation for CoMFA . J. Comput. Aided Mol. Des. , 5 : 545 – 552 .
   Google Scholar
• Carpy , A. , Léger , J. M. , Leclerc , G. , Decker , N. , Rouot , B. and Wermuth , C. G. 1982 . Comparison of crystallographic and quantum mechanical analysis with biological data on clonidine and some related analogues . Mol. Pharmacol. , 21 : 400 – 408 .
   PubMedGoogle Scholar
• Cattier-Humblet , C. and Carpy , A. 1985 . Conformational properties of (S) (imidazolinyl-2)-2-benzodioxane-1,4 (RX-781094). Comparison with those of (S) [2-(1-ethyl-1-imidazolyl)]-methyl-1,4 benzodioxane (RS-21361), another α2-adrenoceptor antagonist . Eur. J. Med. Chem. , 20 : 251 – 255 .
   Google Scholar
• Carlström , D. and Bergin , R. 1967 . The structure of the cathecolamines. I. The crystal structure of noradrenaline hydrochloride . Acta Cryst. , 23 : 313 – 319 .
   Google Scholar
• Andersen , A. M. 1975 . Structural studies of metabolic products of dopamine. IV. Crystal and molecular structure of (-)-noradrenaline . Acta Chem. Scand. , B29 : 871 – 876 .
   Google Scholar
• Wermuth , C. G. , Schwartz , J. , Leclerc , G. , Garnier , J. P. and Rouot , B. 1973 . Conformation de la clonidine et hypothèses sur son interaction avec un récepteur α-adrénergique . Chim. Therap. , 1 : 115 – 116 .
   Google Scholar
• Byre , G. , Mostad , A. and Rømming , C. 1976 . Crystal and molecular structure of clonidine hydrochloride . Acta Chem. Scand. , B30 : 843 – 846 .
   Google Scholar
• Carpy , A. , Hickel , D. and Léger , J. M. 1979 . 2-(2,6-dichlorophenylamino)imidazoline phosphate . Cryst. Struct. Comm. , 8 : 433 – 437 .
   Google Scholar
• Giardina , D. , Gulini , U. , Massi , M. , Piloni , M. G. , Pompei , P. , Rafaiani , G. and Melchiorre , C. 1993 . Structure-activity relationships in prasozin-related compounds. 2. Role of the piperazine ring on α-blocking activity . J. Med. Chem. , 36 : 6 – 11 .
   Google Scholar
• Carpy , A. , Colleter , J. C. and Léger , J. M. 1981 . N-[2-(2,6-dimethoxyphenoxy)ethyl]1,4-benzodioxane-2-methylamine hydrochloride (WB-4101) . Cryst. Struct. Comm. , 10 : 1391 – 1395 .
   Google Scholar
• Carpy , A. , Léger , J. M. and Colleter , J. C. 1984 . Structure of 3,4-dihydro-2-[p-hydroxyphenethyl)amino]methyl-1-(2H)-naphthalenone hydrochloride (BE-2254) . Acta Cryst. , C40 : 154 – 156 .
   Google Scholar
• Giessner-Prettre , C. 1974 . VSS: isoenergy curve of electronic distributions . Q. C. P. E. , 11 : 249 – 261 .
   Google Scholar
• Audry , E. , Dubost , J. P. , Colleter , J. C. and Dallet , Ph. 1986 . Une nouvelle approche des relations structure-activité: le potentiel de lipophilie moléculaire . Eur. J. Med. Chem. , 21 : 71 – 72 .
   Google Scholar
• Fauchére , J. L. , Quarendon , P. and Kaetterer , L. 1988 . Estimating and representing hydrophobicity potential . J. Mol. Graph. , 6 : 203 – 206 .
   Google Scholar
• Oliveira , L. , Paiva , A. C. M. , Sander , C. and Vriend , G. 1994 . A common step for signal transduction in G protein-coupled receptors . TIPS , 15 : 170 – 172 .
   PubMed Web of Science ®Google Scholar
• Soares , C. M. , Björkstén , J. and Tapia , O. 1995 . L3 loop-mediated mechanisms of pore closing in porin: a molecular dynamics perturbation approach . Protein Engng , 8 : 5 – 12 .
   Google Scholar