ABSTRACT: Modelling
of novel Fluoroquinolone derivates
as antibacterial compund
of Salmonella thypimurium was
conducted. The research
was done as
an initial step
in discovering some new
Fluoroquinolone compounds which
have higher activity
to Salmonella thypimurium. There are 16 compunds that use
as the material of the research and they
already have antibacterial
activity data that
expressed in Minimal
Inhibitory Concentration (MIC,
g/mL). Calculation was performed
by semiempirical AM1
method. The QSAR model
was determined by
multilinear regression analysis,
with Log MIC as
dependent variable and
the independent variables
are atomic net
charges of C5
(qC5) and C7 (qC7),
dipole moment (),
polarizability (), n-octanol-water coefficien
partition (Log P), molecular
weight (Mw), and
surface area of van der
Waals (AvdW). The
relationship between Log MIC and the descriptors which performed by
statistical analysis is:(Log MIC) =
-2.119 + 34.541(qC5)
– 19.748(qC7) -
0.919polar + 1.170logP
+ 0.111(Mw) – 0.003(Avdw), with n =16, r = 0.907, r2 = 0.822, SD = 0.288, F
calc = 6.938, F table = 3.374 , F calc/F
table = 2.056
and PRESS =
0.749. The research
can obtain the
new coumpounds that modified
from compound number
16 (etil fluoroquinolone, MIC prediction =
0.0354 g/mL), (etil
fluoroquinlone fosfate, 2.84.
10-19g/mL), and (isopropyl fluoroquinlone, 0.1085
g/mL), and compound
number 2 (m-nitro fluoroquinolone sulfonat,
1.32. 10-11g/mL). This
results can be
suggested to synthesis step.
Key words: Salmonella
thypimurium, Fluoroquinolone, QSAR model
Penulis: Eva Vaulina, Ponco
Iswanto
Kode Jurnal: jpkimiadd060027
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