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

Fachrul Islami Bahtiar, Dewi Yuliana, Ahmad Najib

Department of Pharmacology, Faculty of Pharmacy, Universitas Muslim Indonesia Department of Natural Product Chemistry, Faculty of Pharmacy, Universitas Muslim Indonesia.


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.

Keywords: In Silico, Hibiscus sabdariffa, Angiotensin-I Converting Enzyme, Docking, PyRx

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