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http://repository.ipb.ac.id/handle/123456789/112081
Title: | Studi In silico Senyawa Alami Kulit Kayu Gmelina arborea terhadap RNA-dependent RNA polymerase SARS-CoV-2 |
Authors: | Falah, Syamsul Ambarsari, Laksmi Werdiningsih, Pertiwi |
Issue Date: | 2022 |
Publisher: | IPB University |
Abstract: | SARS-CoV-2 menyebabkan sindrom pernafasan akut dan telah
menginfeksi banyak korban dari berbagai negara. SARS-CoV-2 menggunakan
RNA-dependent RNA polymerase untuk melakukan replikasi dan transkripsi
genom virus. Tanaman gmelina dapat dimanfaatkan sebagai obat tradisional.
Penelitian bertujuan menganalisis interaksi senyawa alami kulit kayu gmelina
(Gmelina arborea Roxb) dalam menghambat enzim RNA-dependent RNA
polymerase SARS-CoV-2 melalui penambatan molekuler serta menganalisis sifat
farmakokinetik dan toksisitas senyawa. Gmelinol (∆G -6.192 kkal/mol) lebih
unggul dibanding ligan uji lainnya berdasarkan nilai energi bebas ikatan, interaksi
dengan residu aktif, dan analisis Lipinski. Hasil prediksi ADME menyatakan
bahwa gmelinol berperan sebagai substrat dan inhibitor CYP3A4. Hasil prediksi
toksisitas oral menyatakan bahwa gmelinol termasuk senyawa kelas IV yang
berarti berbahaya jika tertelan. SARS-CoV-2 causes acute respiratory syndrome and has infected many people in various countries. SARS-CoV-2 uses an RNA-dependent RNA polymerase enzyme for replication and transcription of the viral genome. Gmelina plants can be used as traditional medicine. This study aimed to analyze the interaction of natural compounds in the gmelina bark (Gmelina arborea Roxb) in inhibiting the enzyme of SARS-CoV-2 RNA-dependent RNA polymerase by molecular docking, analyze the pharmacokinetic properties, and toxicity. Gmelinol (∆G -6.192 kcal/mol) was better than other ligands based on binding free energy, interactions with active residues, and Lipinski analysis. ADME prediction stated that gmelinol acts as a substrate and inhibitor of CYP3A4. Oral toxicity prediction stated that gmelinol is a class IV compound which harmful if swallowed. |
URI: | http://repository.ipb.ac.id/handle/123456789/112081 |
Appears in Collections: | UT - Biochemistry |
Files in This Item:
File | Description | Size | Format | |
---|---|---|---|---|
Cover, Lembar Pengesahan, Prakata, Daftar Isi.pdf Restricted Access | Cover | 685.23 kB | Adobe PDF | View/Open |
G84180028_Pertiwi Werdiningsih.pdf Restricted Access | Fullteks | 2.4 MB | Adobe PDF | View/Open |
Lampiran.pdf Restricted Access | Lampiran | 982.28 kB | Adobe PDF | View/Open |
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