Novel lead generation through hypothetical pharmacophore three-dimensional database searching: discovery of isoflavonoids as nonsteroidal inhibitors of rat 5 alpha-reductase.
A hypothetical pharmacophore of 5 alpha-reductase inhibitors was generated and served as a template in virtual screening. When the pharmacophore was used, eight isoflavone derivatives were characterized as novel potential nonsteroidal inhibitors of rat 5 alpha-reductase. This investigation has demonstrated a practical approach toward the development of lead compounds through a hypothetic pharmacophore via three-dimensional database searching.
Chen
G S
GS
Chang
C S
CS
Kan
W M
WM
Chang
C L
CL
Wang
K C
KC
Chern
J W
JW
D013741:3-Oxo-5-alpha-Steroid 4-Dehydrogenase / Q000737:chemistry; D058891:5-alpha Reductase Inhibitors; D000818:Animals; D001665:Binding Sites; D016208:Databases, Factual; D004791:Enzyme Inhibitors / Q000737:chemistry* / Q000494:pharmacology; D066298:In Vitro Techniques; D007529:Isoflavones / Q000737:chemistry* / Q000494:pharmacology; D008862:Microsomes, Liver / Q000187:drug effects / Q000201:enzymology; D008958:Models, Molecular; D051381:Rats; D013329:Structure-Activity Relationship
D058891:5-alpha Reductase Inhibitors; D004791:Enzyme Inhibitors; D007529:Isoflavones; D013741:3-Oxo-5-alpha-Steroid 4-Dehydrogenase