ChemInform Abstract: STRUCTURE-ACTIVITY RELATIONS AMONG THE O-ACYL DERIVATIVES OF LEUCOMYCIN. CORRELATION OF MINIMAL INHIBITORY CONCENTRATIONS WITH BINDING TO ESCHERICHIA COLI RIBOSOMES

1977 ◽  
Vol 8 (39) ◽  
pp. no-no
Author(s):  
S. OMURA ◽  
A. NAKAGAWA ◽  
H. SAKAKIBARA ◽  
O. OKEKAWA ◽  
R. BRANDSCH ◽  
...  
2008 ◽  
Vol 59 (2) ◽  
pp. 185-194 ◽  
Author(s):  
Laszlo Tarko ◽  
Lucia Pintilie ◽  
Catalina Negut ◽  
Corneliu Oniscu ◽  
Miron Teodor Caproiu

This paper presents results of three QSAR (Quantitative Structure Activity Relationship) studies realized with the PRECLAV computer program. The database we used contains initially 100 derivatives of 3-carboxy-4-quinolone. The dependent property is bactericidal activity against Staphylococcus aureus, Escherichia coli and Pseudomonas aeruginosa. A specific criterion identifies the outlier molecules in the calibration set. Two molecules are identified as �possible outliers for lead hopping�. After the elimination of outliers, we obtained: N = 77 / 86 / 84, s = 0.2904 / 0.3583 / 0.2993, r2 = 0.8850 / 0.7943 / 0.8645, F = 91.1 / 37.6 / 82.9 and r2CV = 0.8415 / 0.7337 / 0.8415. The bactericidal activity against the three studied bacteria was favored by the presence of saturated C substituted (hetero)cycles, by the presence of certain groups (-F, unconjugated -NH/-NH2) and by a non-balanced molecular shape. The bactericidal activity was disfavored by the presence of certain chemical groups (-NO2, -C6H4, -CO-) and of the triazole cycle. The lipophilic/hydrophilic feature of quinolones has little impact upon bactericidal activity.


Sign in / Sign up

Export Citation Format

Share Document