Please use this identifier to cite or link to this item: http://repository.ipb.ac.id/handle/123456789/111782
Title: Analisis Penambatan Molekuler Senyawa Aktif Kulit Kayu Gmelina arborea terhadap Endoribonuklease SARS-CoV-2
Authors: Ambarsari, Laksmi
Falah, Syamsul
Jannati, Agnia Nurul
Issue Date: 2022
Publisher: IPB University
Abstract: COVID-19 disebabkan oleh infeksi SARS-CoV-2, tingkat keparahannya beragam sesuai dengan tingkat kekebalan tubuh penderita. Aktivitas antioksidan dalam kulit kayu Gmelina berpotensi menurunkan aktivitas protein fungsional SARS-CoV-2. Penelitian ini bertujuan memperoleh informasi mencakup (1) situs pengikatan ligan-protein; (2) nilai ΔG dan konstanta disosiasi; (3) ikatan hidrogen dan interaksi hidrofobik antar molekul; (4) karakteristik kimia senyawa aktif kulit kayu Gmelina. Penelitian ini menggunakan metode in silico melalui penambatan molekuler secara komputasi dengan aplikasi YASARA structure. Berdasarkan hasil penelitian, senyawa balanophonin memiliki pengikatan yang paling baik dibandingkan senyawa aktif kulit kayu Gmelina lainnya dengan nilai ΔG -7,1270 kkal/mol serta konstanta disosiasi 5,96 μM. Dengan demikian, simpulan penelitian ini senyawa aktif balanophonin dengan pengikatan terbaik memiliki nilai ΔG lebih besar dari uridin-5’-monofosfat dan tipiracil, yang merupakan ligan alami dan pembandingnya. Ikatan hidrogen serta interaksi hidrofobik antar molekul memfasilitasi penambatan dan inhibisi aktivitas endoribonuklease SARS-CoV-2.
COVID-19 is caused by infection of SARS-CoV-2, the severity based on patient's immune system. Antioxidant activity in Gmelina bark potentiates to decrease activities of SARS-CoV-2 functional protein. This study aims to obtain information including (1) ligand-protein binding sites; (2) the value of G and the dissociation constant; (3) intermolecular hydrogen bonds and hydrophobic interactions; (4) Chemical properties of active compound in Gmelina bark. This research uses in silico method through computational molecular docking with the YASARA structure application. Based on the results, balanophonin has the best binding affinity to other active compounds of Gmelina bark with the value of ΔG -7,1270 kcal/mol and dissociation constant of 5.96 μM. Thus, this study concludes balanophonin with the best binding has a ΔG value which larger than uridine-5'-monophosphate and tipiracil as their natural and comparison ligand. Intermolecular hydrogen bonds and hydrophobic interactions facilitate the binding and inhibition of SARS-CoV-2 endoribonuclease activity.
URI: http://repository.ipb.ac.id/handle/123456789/111782
Appears in Collections:UT - Biochemistry

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Cover, Lembar Pengesahan, Prakata, Daftar Isi.pdf
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G84180069_Agnia Nurul Jannati.pdf
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Lampiran.pdf
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