In:
Helvetica Chimica Acta, Wiley, Vol. 106, No. 9 ( 2023-09)
Abstract:
Synthetic, structural, and computational approaches were used to solve the puzzle as to how a phenolic nonsteroidal estrogen 1 with only a single H‐bond to its receptor was more potent than an isomer 2 which formed an intricate network of H‐bonds. Synthesis of a series of substituted phenols revealed that p K a was not a determinant of estrogenic activity. First‐principles calculation also failed to explain the difference in activity of 1 and 2 . Molecular dynamics revealed that 1 formed a more stable receptor complex compared to 2 , which may explain its increased activity despite forming fewer apparent H‐bonds with the protein.
Type of Medium:
Online Resource
ISSN:
0018-019X
,
1522-2675
DOI:
10.1002/hlca.202300097
Language:
English
Publisher:
Wiley
Publication Date:
2023
detail.hit.zdb_id:
74-7
detail.hit.zdb_id:
1475013-2
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