𝔖 Bobbio Scriptorium
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Computer automated structure evaluation of antifungal 1-vinylimidazoles, 1, 2-disubstituted propenones, and azolylpropanolones

✍ Scribed by Orest T. Macina; Barbara S. Rigby

Book ID
102918448
Publisher
John Wiley and Sons
Year
1990
Tongue
English
Weight
571 KB
Volume
79
Category
Article
ISSN
0022-3549

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✦ Synopsis

The Computer Automated Structure Evaluation (CASE) program has been applied to a series of 1-vinylimidazoles, 1.2- disubstituted propenones, and azolylpropanolones exhibiting in vitro antifungal properties. Relevant molecular fragments were obtained for activity against the fungal strains Candida albicans, Aspergillus fumig- atus, and Trichophyton asteroides. Fragments were utilized as descriptors to derive quantitative structureactivity relationships (QSAR) within each respective biological endpoint. A high degree of correlation was observed between fragments derived from C. albicans and A. fumigatus. The relevant activating and inactivating fragments from each of the respective biological endpoints analyzed are discussed.

ExtremelyActive(++++)c 0.01 c 0.007 , c 0.0001 a Ranges are in millimolar concentrations.

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