Please use this identifier to cite or link to this item:
https://ahro.austin.org.au/austinjspui/handle/1/9576
Title: | Computer-aided mapping of the beta-adrenoceptor. 1. Explanation for effect of para substitution on blocking activity at the beta-1-adrenoceptor. | Austin Authors: | Ball, J B;Nero, Tracy L;Iakovidis, D;Tung, L;Jackman, G;Louis, William J | Affiliation: | University of Melbourne, Department of Medicine, Austin/Repatriation Hospital, Heidelberg, Victoria, Australia | Issue Date: | 11-Dec-1992 | Publication information: | Journal of Medicinal Chemistry; 35(25): 4676-82 | Abstract: | Anomalously low affinities for the beta-1-adrenoceptor are seen for members of a series of para-substituted N-isopropylphenoxypropanolamines in which the substituent is able to conjugate with the aromatic ring. The energy of conjugation was calculated using the AM1 semiempirical molecular orbital method and appears to correlate with the loss of binding energy, and hence affinity for the receptor. This suggests that binding is associated with movement of the substituent out of the plane of the aromatic ring due to steric interference with the receptor. A previously unrecognized binding site for aromatic groups off the para position is also identified. | Gov't Doc #: | 1361581 | URI: | https://ahro.austin.org.au/austinjspui/handle/1/9576 | Journal: | Journal of medicinal chemistry | URL: | https://pubmed.ncbi.nlm.nih.gov/1361581 | Type: | Journal Article | Subjects: | Adrenergic beta-Antagonists.chemical synthesis.metabolism.pharmacology Computer Simulation Propanolamines.chemical synthesis.metabolism.pharmacology Stereoisomerism Structure-Activity Relationship |
Appears in Collections: | Journal articles |
Show full item record
Items in AHRO are protected by copyright, with all rights reserved, unless otherwise indicated.