Planta Husada
ISSN 2338-7130
Vol. 2 / No. 2 / Published : 2014-10
Order : 2, and page :31 - 36
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Original Article :
Studi in silico gendarusin a, b, c, d dan e untuk prediksi aktivitas terhadap enzim cyp17a1 sebagai afrodisiaka
Author :
- Bambang Prajogo*1
- Dosen Fakultas Farmasi
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.
Keyword :
in silico, docking, gendarusin, aphrodisiac activity, QSAR,
References :
Siswandono,(2011) Studi Permodelan Molekul Interaksi Beberapa Turunan Penisilin dengan Reseptor DD-Transpeptidase dari Streptomyces R61 (1PWC). vol 9 No 2, 33-41. : Majalah Farmasi Airlangga
Yanuar, A., Abdul M., Akma B.A.L., Rezi R.S., Marjuqi R., and Heru S. ,(2011) Medicinal Plants Database and Three Dimensional Structure of the Chemical Compounds from Medicinal Plants in Indonesia. Vol. 8, Issue 5, No 1. p180-183. : IJCSI International Journal of Computer Science Issues,
Archive Article
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 Volume : 2 / No. : 2 / Pub. : 2014-10 |
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