Studi In Silico Gendarusin A, B, C, D Dan E Untuk Prediksi Aktivitas Terhadap Enzim Cyp17a1 Sebagai Afrodisiaka
ABSTRACT: 12 flavonoid
compounds are found in n-butanol fraction of Justicia gendarusa Burm.f.
However, only five of them have
been structurally identified
namely gendarusin A,
B, C, D
and E. These
compounds are found in
male contraception made
from Justicia gendarusa
Burm.f. whose one
of the side
effects is the increase in libido. This study aims to
investigate the aphrodisiac activity of Gendarusin A, B, C, D and E as well as
to investigate the quantitative relationship of structure-activity. The method
used in this study was in silico using Molegro Virtual Docker and SPSS
programs. The results of Molegro program showed the interaction between ligand
and receptor as well as the rerank score which
was the calculation of the total bonds. Docking was conducted to these
five gendarusin compounds on the CYP17A1 enzyme (PDB ID: 3RUK). In the
quantitative relationship of Structure-Activity, only the electronic parameters
would be processed using SPSS
program since the
value of lipophilic
and derivative steric
parameters of gendarusin were
equal. The electronic parameters to be analyzed were hydrophobic bond, van der
waals bond and hydrogen bond. Upon the docking, Gendarusin A, B and C were
predicted to have aphrodisiac activity. Gendarusin C had the highest activity.
There was a linear correlation between
in silico activity and electronic parameters stated in the following equation :
Log A = -0.003vdw + 1.940 (n=5; r = 0.998; s = 0.0088; F = 880.308; Sig. =
0.000) The equation expresses
that the electronic
parameters have a
meaningful linear correlation
with the activity of gendarusin
as aphrodisiac.
Penulis: Taufan Nugroho,
Siswandono, dan Bambang Prajogo E.W.
Kode Jurnal: jppertaniandd140332
