caa a22 4500 469053429 CHVBK 20180323132836.0 cr unu---uuuuu 170328e19920601xx s 000 0 eng 10.1007/BF00123382 doi (NATIONALLICENCE)springer-10.1007/BF00123382 Conformational studies on (+)-anatoxin-a and derivatives [Elektronische Daten] [Philip Thompson, David Manallack, Frank Blaney, Timothy Gallagher] Summary: Anatoxin-a (AnTX) is a highly potent agonist acting at the nicotinic acetylcholine receptor (nAChR) and represents a valuable tool in the study of this receptor. Molecular mechanics, semi-empirical and ab initio molecular orbital energy minimization procedures were conducted to investigate the conformation of AnTX. For each minimization procedure, the s-trans enone isomer of protonated AnTX was the energetically favoured conformer due to intramolecular electrostatic interactions. Our studies are discussed in the light of previous experimental observations and conformational studies, in addition to their importance in the development of future pharmacophore models for nAChR agonist binding. ESCOM Science Publishers B.V, 1992 Nicotinic acetylcholine receptor nationallicence Agonist nationallicence Anatoxin-a nationallicence Molecular modelling nationallicence Computer graphics nationallicence Thompson Philip School of Chemistry, Bath University, BA2 7 AY, Bath, Avon, U.K. aut Manallack David Smith Kline Beecham Pharmaceuticals, The Frythe, AL6 9AR, Welwyn, Hertfordshire, U.K. aut Blaney Frank Smith Kline Beecham Pharmaceuticals, Coldharbour Road, The Pinnacles, CM19 5AD, Harlow, Essex, U.K. aut Gallagher Timothy School of Chemistry, Bath University, BA2 7 AY, Bath, Avon, U.K. aut Journal of Computer-Aided Molecular Design Kluwer Academic Publishers 6/3(1992-06-01), 287-298 0920-654X 6:3<287 1992 6 10822 https://doi.org/10.1007/BF00123382 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/BF00123382 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Thompson Philip School of Chemistry, Bath University, BA2 7 AY, Bath, Avon, U.K aut NATIONALLICENCE 700 1- Manallack David Smith Kline Beecham Pharmaceuticals, The Frythe, AL6 9AR, Welwyn, Hertfordshire, U.K aut NATIONALLICENCE 700 1- Blaney Frank Smith Kline Beecham Pharmaceuticals, Coldharbour Road, The Pinnacles, CM19 5AD, Harlow, Essex, U.K aut NATIONALLICENCE 700 1- Gallagher Timothy School of Chemistry, Bath University, BA2 7 AY, Bath, Avon, U.K aut NATIONALLICENCE 773 0- Journal of Computer-Aided Molecular Design Kluwer Academic Publishers 6/3(1992-06-01), 287-298 0920-654X 6:3<287 1992 6 10822 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer