dc.contributor.advisor | Seno, Djarot Sasongko Hami | |
dc.contributor.advisor | Purwanto, Ukhradiya Magharaniq Safira | |
dc.contributor.author | Khasanah, Uswatun | |
dc.date.accessioned | 2023-08-01T07:00:09Z | |
dc.date.available | 2023-08-01T07:00:09Z | |
dc.date.issued | 2023 | |
dc.identifier.uri | http://repository.ipb.ac.id/handle/123456789/122911 | |
dc.description.abstract | Cyclooxygenase-2 (COX-2) merupakan enzim pro-inflamasi yang memproduksi
prostaglandin. Senyawa flavonoid memiliki peran antiinflamasi berdasarkan uji in vitro
dan in vivo. Penelitian ini bertujuan menganalisis interaksi hasil penambatan molekul
senyawa aktif flavonoid katuk terhadap enzim COX-2. Penelitian dilakukan dengan
metode in silico menggunakan program YASARA structure. Senyawa flavonoid yang
digunakan sebagai ligan uji yaitu, apigenin, caffeic acid, chlorogenic acid, ferulic acid,
kaempferol, luteolin, myricetin, quercetin dan senyawa hasil isolasi yaitu, sauropunol A,
B, C dan D. Ligan alami polmacoxib digunakan sebagai ligan kontrol. Semua ligan uji
lolos dalam uji farmakologi, namun beberapa ligan tidak layak dalam uji toksisitas.
Seluruh ligan uji kecuali sauropunol C dan D, berinteraksi pada sisi aktif COX-2 (PDB
ID:5GMN), yaitu Val509, His94, Ser530, Asn62, Thr198, Thr199, Trp5 dan Gln92.
Kaempferol berpotensi dalam menghambat COX-2 dengan ΔG -5,1400 kkal/mol, Kd
0,1691 µM, satu ikatan hidrogen, enam interaksi hidrofobik. Sedangkan ligan kontrol
polmacoxib memiliki nilai ΔG lebih rendah, yaitu -2,3050 kkal/mol dengan Kd 20,3492
µM, tiga ikatan hidrogen, delapan ikatan hidrofobik. | id |
dc.description.abstract | Cyclooxygenase-2 (COX-2) is a pro-inflammatory enzyme that produces
prostaglandins. Flavonoid compounds have anti-inflammatory roles based on in vitro and
in vivo tests. This study aimed to analyze the interaction of active flavonoid compounds
from katuk with COX-2 enzymes through molecular docking. The study was conducted
using in silico methods by YASARA structure program. Flavonoid compounds used as
test ligands are apigenin, caffeic acid, chlorogenic acid, ferulic acid, kaempferol, luteolin,
myricetin, quercetin and isolated compounds sauropunol A, B, C and D. The natural
ligand polmacoxib was used as a control ligand. All ligands passed pharmacological tests,
but some ligands were not suitable for toxicity tests. All ligands except sauropunol C and
D interacted with active site of COX-2 (Val509, His94, Ser530, Asn62, Thr198, Thr199,
Trp5, Gln92). Kaempferol has the potential to inhibit COX-2 with ΔG -5.1400 kcal/mol,
Kd 0.1691 µM, one hydrogen bond and six hydrophobic interactions. Meanwhile, the
polmacoxib control ligand has a lower ΔG value of -2.3050 kcal/mol with Kd 20.3492
µM, three hydrogen bonds and eight hydrophobic bonds. | id |
dc.language.iso | id | id |
dc.publisher | IPB University | id |
dc.title | Penambatan Molekul Senyawa Aktif Flavonoid Daun Katuk (Sauropus androgynus) sebagai Anti-inflamasi terhadap Enzim COX-2 | id |
dc.title.alternative | Molecular Docking of Katuk Leaf (Sauropus androgynus) Flavonoid Active Compound as Antiinflammatory Against COX-2 Enzyme | id |
dc.type | Undergraduate Thesis | id |
dc.subject.keyword | antiinflammatory | id |
dc.subject.keyword | flavonoids | id |
dc.subject.keyword | molecular docking | id |
dc.subject.keyword | cyclooxygenase-2 (COX-2) | id |