dc.contributor.advisor | Ambarsari, Laksmi | |
dc.contributor.advisor | Andrianto, Dimas | |
dc.contributor.author | Damayanti, Tresna Yunia | |
dc.date.accessioned | 2022-06-25T15:09:56Z | |
dc.date.available | 2022-06-25T15:09:56Z | |
dc.date.issued | 2022 | |
dc.identifier.uri | http://repository.ipb.ac.id/handle/123456789/112169 | |
dc.description.abstract | Siklooksigenase-2 (COX-2) berperan mengubah asam arakidonat menjadi prostaglandin yang dapat menimbulkan berbagai tanda inflamasi sehingga dikatakan sebagai mediator inflamasi. Sebanyak enam senyawa kulit kayu jati putih berhasil diisolasi. Beberapa senyawa tersebut memiliki peran antiinflamasi berdasarkan uji in vitro dan in vivo. Penelitian ini bertujuan menganalisis penghambatan COX-2 oleh senyawa kulit kayu jati putih melalui uji in silico dengan metode penambatan molekuler menggunakan YASARA Structure. Hasil penambatan molekuler terhadap enam senyawa sebagai ligan uji menunjukkan bahwa (+)-balanophonin merupakan senyawa yang paling potensial dalam menghambat COX-2 secara selektif. Energi pengikatan (+)-balanophonin bernilai lebih negatif dari energi pengikatan ibuprofen, yaitu bernilai -7,562 kkal/mol dan konstanta disosiasi (Kd) sebesar 2,864 µM. Senyawa (+)-balanophonin menghasilkan berbagai interaksi, seperti ikatan hidrogen, interaksi elektrostatik, interaksi hidrofobik, dan van der Waals dengan residu-residu situs aktif COX-2, serta sifat senyawa tersebut telah memenuhi aturan Lipinski, ADME, dan toksisitas. | id |
dc.description.abstract | Cyclooxygenase-2 (COX-2) plays a role in converting arachidonic acid into prostaglandins that can cause various inflammatory signs so it is said to be an inflammatory mediator. Six compounds of white teak bark were successfully isolated. Some of these compounds have anti-inflammatory roles based on in vitro and in vivo tests. This study aims to analyze the inhibition occurs COX-2 by white teak bark compounds through in silico test with molecular docking method using YASARA Structure. The molecular docking results of six compounds show that (+)-balanophonin is the most potential compound in selectively inhibiting COX-2. This is based on a binding energy (+)-balanophonin value more negative than ibuprofen, which is -7,562 kcal/mol and the dissociation constant (Kd) value is 2,864 μM. (+)-Balanophonin produces a variety of interactions, such as hydrogen bonds, electrostatic interactions, hydrophobic interactions, and van der Waals with COX-2 active site residues, and the properties of (+)-balanophonin have complied with Lipinski, ADME, and toxicity rules. | id |
dc.language.iso | id | id |
dc.publisher | IPB University | id |
dc.title | Aktivitas Inhibisi Siklooksigenase-2 Senyawa Aktif Kulit Kayu Jati Putih (Gmelina arborea) In Silico sebagai Antiinflamasi | id |
dc.title.alternative | Inhibition Activity to Cyclooxygenase-2 by The Active Compound of White Teak (Gmelina arborea) Bark In Silico as Anti-Inflammatory | id |
dc.type | Undergraduate Thesis | id |
dc.subject.keyword | (+)-balanophonin | id |
dc.subject.keyword | COX-2 | id |
dc.subject.keyword | inflammation | id |
dc.subject.keyword | white teak bark compound | id |