Dewi Aningsih, - (2022) Studi In Silico Aktivitas Antiinflamasi Senyawa-Senyawa Flavonoid Dalam Tanaman Rosela (Hibiscus sabdariffa L.) Dengan Target Siklooksigenase-2. Skripsi thesis, UNIVERSITAS AIRLANGGA.

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Abstract

Roselle (Hibiscus sabdariffa L.) is a member of the Malvaceae family plant which showed anti-inflammatory activity. This study aims to explore which flavonoid compounds in roselle plant that have anti-inflammatory activity by using molecular docking experiment. In silico interactions of the compounds in roselle were carried out by docking the molecules to the COX-2 enzyme (PDB ID:1PXX) where diclofenac was used as a reference. The results of physicochemical properties showed that among the compounds evaluated only cyanidin and quercetin fulfilled all requirements of Lipinski's rule of five law. Based on the docking result of twelve test compounds, it was found that eight compounds had smaller Rerank Score (RS) values than the reference compound diclofenac (RS: -84,461 kcal/mol), these compounds were delphinidin-3-glucoside (RS:-128,367 kcal/mol), cyanidin-3-glucoside (RS:-124,876 kcal/mol), delphinidin (RS:-105,665), hibiscetin (RS:-104,50), hibiscetin-3-glycoside (-124,91), cyanidin (RS:-97,630), gossypetin (RS:-95,640), and quercetin (RS:-94,936). The eight test compounds were investigated for properties of ADMET, where the results indicated that the eight compounds in roselle extract (Hibiscus sabdariffa L.) could be absorbed through the intestines, had a medium volume of distribution, did not penetrate to the central nervous system. Most of these compounds were not a CYP450 substrate or inhibitor, and could be excreted via the kidneys. All these compounds were not acutely toxic, mutagenic, and hepatotoxic. It was concluded that eight compounds contained in roselle were potential as anti-inflmmaory agent which targeted COX-2.

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