dc.contributor.advisor | Sulistiyani, Sulistiyani | |
dc.contributor.advisor | Purwanto, Ukhradiya Magharaniq Safira | |
dc.contributor.author | Fitria, Maulida | |
dc.date.accessioned | 2022-09-23T06:39:47Z | |
dc.date.available | 2022-09-23T06:39:47Z | |
dc.date.issued | 2022 | |
dc.identifier.uri | http://repository.ipb.ac.id/handle/123456789/114626 | |
dc.description.abstract | Siklooksigenase-2 (COX-2) mengkatalisis pengubahan asam arakidonat menjadi senyawa mediator inflamasi, seperti prostaglandin (PG). Buah okra memiliki aktivitas antiinflamasi berdasarkan studi in vitro dan in vivo, namun belum diketahui senyawanya yang dapat menginhibisi COX-2. Penelitian ini bertujuan memprediksi aktivitas antiinflamasi senyawa aktif buah okra yang dapat menghambat COX-2 berdasarkan interaksinya dengan residu asam amino sisi aktif, katalitik dan selektif. Perangkat lunak YASARA Structure digunakan untuk penambatan molekuler, sementara Discovery Studio Visualizer dan Pymol digunakan untuk analisis interaksi ligan-reseptor. Penambatan dilakukan pada ukuran gridbox 2,0 Å. Penapisan virtual menghasilkan 16 senyawa aktif buah okra hasil studi pustaka menghambat COX-2 dengan nilai energi bebas pengikatan (ΔG) di atas -6,0 kkal/mol. Hasil ini masih lebih rendah dari asam mefenamat sebagai ligan eksperimental. Kuersetin dan α-cubebene paling potensial menghambat COX-2, dengan nilai ΔG -7,887 dan -7,502 kkal/mol serta Ki 1,63 dan 3,13 μM, namun kelimpahannya rendah di buah okra. Senyawa yang paling melimpah adalah kuersetin-3-O-glukosida (-6,668 kkal/mol), berinteraksi selektif dengan His90, Val523 dan Arg513, sama halnya dengan celecoxib sebagai ligan pembanding. | id |
dc.description.abstract | Cyclooxygenase-2 (COX-2) catalyzes the conversion of arachidonic acid into inflammatory mediator compounds, such as prostaglandins (PG). Okra pods has anti-inflammatory activity based on in vitro and in vivo studies, but the compounds that can inhibit COX-2 is not yet known. This study aimed to predict the anti-inflammatory activity of the active compounds of okra pods as COX-2 inhibitor based on their interactions with amino acid residues on the active, catalytic and selective sites. YASARA Structure software was used for molecular docking, while Discovery Studio Visualizer and Pymol were used for ligand-receptor interaction analysis. Molecular docking is done on a gridbox size of 2.0 Å. Virtual screening resulted in 16 active compounds of okra pods from literature study inhibiting COX-2 with binding free energy (ΔG) values above -6.0 kcal/mol. These values is still lower than mefenamic acid as an experimental ligand. Quercetin and α-cubebene were the most potent to inhibit COX-2, with ΔG -7.887 and -7.502 kcal/mol and Ki 1.63 and 3.13 μM, however their abundance was low in okra. The most abundant compound was quercetin-3-O-glucoside (-6,668 kcal/mol) and selectively bind to His90, Val523 and Arg513, similar to celecoxib as a reference ligand. | id |
dc.language.iso | id | id |
dc.publisher | IPB University | id |
dc.title | Prediksi Kemampuan Senyawa Aktif Buah Okra (Abelmoschus esculentus L.) dalam Menghambat Siklooksigenase-2 sebagai Antiinflamasi | id |
dc.title.alternative | Prediction of Anti-inflammatory Compounds in Okra Pods (Abelmoschus esculentus L.) in Inhibition of Cyclooxygenase-2 | id |
dc.type | Undergraduate Thesis | id |
dc.subject.keyword | anti-inflammation | id |
dc.subject.keyword | COX-2 | id |
dc.subject.keyword | molecular docking | id |
dc.subject.keyword | okra pods | id |
dc.subject.keyword | selective | id |