[Comparative molecular field analysis (CoMFA) of allylamine antimycotics].
Active analog approach has been applied to determine the pharmacophoric conformations of the allylamine antimycotics. Comparative molecular field analysis (CoMFA) has been used to establish 3D-QSAR of 48 allylamine antimycotics against six common human pathogenic fungi. Two different alignment rules were compared in the meantime. Five new synthetic compounds have been successfully employed to examine the predictive abilities of the CoMFA models against Trichophyton mentagrophytes and Aspergillus fumigatus.
Ji
H T
HT
School of Pharmacy, Second Military Medical University, Shanghai 200433.
Zhang
W N
WN
Zhou
Y J
YJ
Lu
J G
JG
Li
K
K
Zhu
J
J
Liu
N
N
D000499:Allylamine / Q000737:chemistry* / Q000494:pharmacology; D000935:Antifungal Agents / Q000737:chemistry* / Q000494:pharmacology; D001232:Aspergillus fumigatus / Q000187:drug effects; D008958:Models, Molecular; D008968:Molecular Conformation; D021281:Quantitative Structure-Activity Relationship; D013329:Structure-Activity Relationship; D014249:Trichophyton / Q000187:drug effects
D000935:Antifungal Agents; D000499:Allylamine