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ARPN Journal of Science and Technology >> Volume 7, Issue 1, January 2017

ARPN Journal of Science and Technology


In Silico Screening of Chemical Compounds from Roselle (Hibiscus Sabdariffa) as Angiotensin-I Converting Enzyme Inhibitor Used PyRx Program

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Author Dewi Yuliana, Fachrul Islami Bahtiar , Ahmad Najib
ISSN 2225-7217
On Pages 1158-1160
Volume No. 3
Issue No. 12
Issue Date January 01, 2014
Publishing Date January 01, 2014
Keywords In Silico, Hibiscus sabdariffa, Angiotensin-I Converting Enzyme, Docking, PyRx



Abstract

The research was conducted by in silico screening of Angiotensin-I Converting Enzyme (ACE) inhibitors from Roselle (Hibiscus sabdariffa) chemical compounds. The objective research was to determine the active compounds Roselle (Hibiscus sabdariffa) as a potential inhibitor of Angiotensin-I Converting Enzyme (ACE) by using in silico screening method.The research was conducted using chemical compounds Roselle (Hibiscus sabdariffa) downloaded via Take Out "Jamu" Knapsack and models of Angiotensin-I Converting Enzyme downloaded via Protein Data Bank (PDB) with code 1O86, then performed docking process using the PyRx program, and then evaluated of the free energy (ΔG) as docking process results. Result show that 3 of the Roselle (Hibiscus sabdariffa) chemical compounds have the lowest free energy value and potential as inhibitors of Angiotensin-I Converting Enzyme better than Lisinopril. Those are Hibiscetin, Hibiscetin 3-glucoside, and delphinidin 3-sambubioside with free energy (ΔG) are respectively -8.1 kcal / mol, -9.1 kcal / mol and -9.4 kcal / mol.


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