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Title: | Analisis In silico Potensi Senyawa Mirisitrin Sebagai Inhibitor IKKβ dan TLR2 dalam Meredam Badai Sitokin yang Disebabkan SARS-CoV-2 |
Other Titles: | In silico Analysis of Potential Myricitrin Compounds as IKKβ and TLR2 Inhibitors In Mitigating Cytokine Storms Caused by SARS-CoV-2 |
Authors: | Syaefudin Falah, Syamsul Kurniasih, Rini Dhani, Achmad |
Issue Date: | 2023 |
Publisher: | IPB University |
Abstract: | COVID19 menyebabkan banyak kasus kematian melalui inflamasi dari
badai sitokin. Protein E dari SARS-CoV-2 bersifat sebagai agonis TLR2 (Toll-like
receptor 2) yang menjadi pemicu kaskade sinyal inflamasi Nf-ᴋβ (nuclear factor
kappa B). Flavonoid terbukti dapat menjadi inhibitor untuk IKKβ (inhibitor of
nuclear factor kappa-B kinase subunit beta) dan TLR2. Mirisitrin merupakan
flavonoid yang terdapat di daun salam (Syzygium polyanthum). Penelitian ini
bertujuan menganalisis dan mengevaluasi senyawa mirisitrin sebagai penghambat
IKKβ dan TLR2 dalam jalur Nf-ᴋβ dengan penambatan molekuler. Berdasarkan
hasil, mirisitrin lolos pengujian Lipinski dan tidak toksik untuk dikonsumsi.
Penambatan mirisitrin dengan IKKβ mendapatkan hasil energi bebas dan
konstanta inhibisi yang kecil dengan nilai -8.6220 kkal/mol dan 0.471 μM.
Penambatan mirisitrin dengan TLR2 juga mendapatkan hasil yang bernilai kecil
yaitu -8.2020 kkal/mol dan 0.958 μM. Mirisitrin membentuk banyak ikatan
hidrogen serta berikatan pada situs aktif yang mempunyai peran penting di IKKβ
dan TLR2 sehingga berpotensi sebagai inhibitor. Numerous death cases have been reported due to COVID-19-induced inflammation caused by cytokine storms. The E protein from SARS-CoV-2 has been identified as an agonist of Toll-like receptor 2 (TLR2), which triggers the nuclear factor kappa B (Nf-ᴋβ) inflammation signaling cascade. Previous research has demonstrated that flavonoids can serve as inhibitors for IKKβ (inhibitor of nuclear factor kappa-B kinase subunit beta) and TLR2. Myricitrin is a flavonoid found in bay leaf (Syzygium polyanthum). The purpose of this research is to evaluate myricitrin as an inhibitor for IKKβ and TLR2 of the Nf-ᴋβ pathway with molecular docking. Results showed that myricitrin passed the Lipinski test and was non-toxic. The binding of myricitrin with IKKβ yielded a small free energy and inhibition constant with values of -8.6220 kcal/mol and 0.471 μM, respectively. The docking of myricitrin with TLR2 also yielded low value results, namely -8.2020 kcal/mol and 0.958 μM, respectively. Myricitrin formed numerous hydrogen bonds and bound to active sites that play a vital role in IKKβ and TLR2, indicating its potential as an inhibitor. |
URI: | http://repository.ipb.ac.id/handle/123456789/118998 |
Appears in Collections: | UT - Biochemistry |
Files in This Item:
File | Description | Size | Format | |
---|---|---|---|---|
G84180061_Achmad Dhani.pdf Restricted Access | Fullteks | 2.55 MB | Adobe PDF | View/Open |
Cover, Lembar Pengesahan, Prakata, Daftar Isi.pdf Restricted Access | Cover | 1.76 MB | Adobe PDF | View/Open |
Lampiran.pdf Restricted Access | Lampiran | 570.27 kB | Adobe PDF | View/Open |
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