Chemometric approach in a QSAR study: the antibacterial and antimicotic activities of benzofused heteroaromatic derivatives.
In order to establish quantitative relationships between the antibacterial activities of a number of thienyl- and furyl-benzimidazoles and benzoxazoles, the biological data were measured homogeneously for a selected set of 16 representative compounds of the available set of 103. The data were analyzed by the PLS method. The results of linear PLS modelling and PLS response surface modelling permitted a straightforward interpretation of the structural features relevant to the activities and the prediction of a possible optimal structure.
De Meo
G
G
Department of Experimental Medicine and Biochemical Sciences, University of Perugia, Italy.
Pedini
M
M
Ricci
A
A
Bastianini
L
L
Jacquignon
P C
PC
Bonelli
D
D
Clementi
S
S
Cruciani
G
G
D000900:Anti-Bacterial Agents; D000890:Anti-Infective Agents / Q000494:pharmacology*; D000935:Antifungal Agents / Q000494:pharmacology*; D001419:Bacteria / Q000187:drug effects; D001562:Benzimidazoles / Q000138:chemical synthesis* / Q000494:pharmacology; D001583:Benzoxazoles / Q000138:chemical synthesis* / Q000494:pharmacology; D055598:Chemical Phenomena; D002621:Chemistry; D005658:Fungi / Q000187:drug effects; D005663:Furans / Q000138:chemical synthesis / Q000494:pharmacology; D013329:Structure-Activity Relationship; D013876:Thiophenes / Q000138:chemical synthesis / Q000494:pharmacology
D000900:Anti-Bacterial Agents; D000890:Anti-Infective Agents; D000935:Antifungal Agents; D001562:Benzimidazoles; D001583:Benzoxazoles; D005663:Furans; D013876:Thiophenes