Studi In Silico Senyawa Aktif Kulit Kayu Mahoni sebagai Inhibitor RNA-dependent RNA polymerase dan Endoribonuclease SARS-CoV-2 EPI_ISL_467376

Abstract

RNA-dependent RNA polymerase dan endoribonuclease merupakan protein yang berperan dalam replikasi dan transkripsi SARS-CoV-2 penyebab Covid-19. Kulit kayu mahoni mengandung senyawa golongan polifenol yang memiliki aktivitas antivirus, antioksidan, dan antimikroba. Hingga saat ini belum ada riset senyawa aktif kulit kayu mahoni sebagai inhibitor protein RNA-dependent RNA polymerase dan endoribonuclease. Penelitian ini bertujuan untuk mempelajari interaksi senyawa aktif kulit kayu mahoni terhadap protein RNA-dependent RNA polymerase dan endoribonuclease SARS-CoV-2. Penelitian dilakukan secara in silico dengan teknik penambatan molekuler menggunakan program YASARA. Hasil penelitian dianalisis menggunakan parameter energi bebas Gibbs, konstanta disosiasi, dan interaksi residu. Swietemakrofilanin berpotensi dalam menghambat RNA-dependent RNA polymerase dengan ΔG -4,053 kkal/mol, Kd 1.069 µM, tiga ikatan hidrogen, enam interaksi hidrofobik. Katekin berpotensi dalam menghambat endoribonuclease dengan ΔG -1,700 kkal/mol, Kd 56.739 µM, satu interaksi hidrofobik. Berdasarkan hasil penambatan, kulit kayu mahoni memiliki potensi sebagai inhibitor RNA dependent RNA polymerase dan endoribonuclease SARS CoV-2.

RNA-dependent RNA polymerase and endoribonuclease are proteins that play a role in the replication and transcription of SARS-CoV-2 that causes Covid 19. Mahogany bark contains polyphenolic compounds that have antiviral, antioxidant, and antimicrobial activity. Until now, there has been no research on the active compound of mahogany bark as an inhibitor of RNA-dependent RNA polymerase and endoribonuclease. This study aimed to study the interaction of active compounds from mahogany bark on RNA-dependent RNA polymerase and endoribonuclease SARS-CoV-2. The research was conducted in silico with molecular docking using YASARA program. The results were analyzed using Gibbs free energy, dissociation constants, and residual interactions parameters. Swietemacrophylllanin has the potential to inhibit RNA-dependent RNA polymerase with ΔG -4,053 kcal/mol, Kd 1,069 µM, three hydrogen bonds, six hydrophobic interactions. Catechin has the potential to inhibit endoribonuclease with ΔG -1,700 kcal/mol, Kd 56,739 µM, one hydrophobic interaction. Based on the results, mahogany bark has the potential as an inhibitor of RNA-dependent RNA polymerase and endoribonuclease SARS-CoV-2.