Computer automated structure evaluation of antifungal 1-vinylimidazoles, 1,2-disubstituted propenones, and azolylpropanolones.
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 fumigatus, and Trichophyton asteroides. Fragments were utilized as descriptors to derive quantitative structure-activity 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.
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Biofor, Ltd., Waverly, PA 18471.
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D000475:Alkenes / Q000138:chemical synthesis* / Q000494:pharmacology; D000935:Antifungal Agents / Q000138:chemical synthesis / Q000494:pharmacology*; D001232:Aspergillus fumigatus / Q000187:drug effects; D001393:Azoles / Q000138:chemical synthesis* / Q000494:pharmacology; D002176:Candida albicans / Q000187:drug effects; D003201:Computers; D015195:Drug Design; D005103:Expert Systems; D007093:Imidazoles / Q000138:chemical synthesis* / Q000494:pharmacology; D007659:Ketones / Q000138:chemical synthesis* / Q000494:pharmacology; D008826:Microbial Sensitivity Tests; D015394:Molecular Structure; D012044:Regression Analysis; D013329:Structure-Activity Relationship; D014249:Trichophyton / Q000187:drug effects; D014753:Vinyl Compounds / Q000138:chemical synthesis* / Q000494:pharmacology
D000475:Alkenes; D000935:Antifungal Agents; D001393:Azoles; D007093:Imidazoles; D007659:Ketones; D014753:Vinyl Compounds