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Rena, Suci Ramda
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Earth & Planetary Sciences Electrical & Electronics Engineering Energy Materials Science & Nanotechnology Physics

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Studi in silico: Screening Virtual Senyawa Triterpenoid pada Canophyllum inophyllum Sebagai Kandidat Inhibitor SARS-CoV-2 Rena, Suci Ramda; Muttaqin, Afdhal; Fitriyani, Dian
Jurnal Fisika Unand Vol 14 No 5 (2025)
Publisher : Universitas Andalas

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.25077/jfu.14.5.459-465.2025

Abstract

This study aims to identify the potential of triterpenoid compounds from tamanu (Canophyllum inophyllum) as SARS-CoV-2 inhibitors through an in-silico approach using molecular docking. Ten triterpenoid compounds were selected and their binding affinity to the main protease (Mpro) of SARS-CoV-2 (PDB ID: 6W63) was tested. The results showed that four triterpenoid compounds, including oleanolic acid (-8.2 kcal/mol), friedelin (-8.2 kcal/mol), inophynone (-8.1 kcal/mol), and epifriedelanol (-8.2 kcal/mol) had lower binding affinity compared to the natural ligand (X77 -8.0 kcal/mol) and its reference ligand (paxlovid -7.7 kcal/mol), indicating a stronger interaction with the active site of the protein. Among the four candidates, only oleanolic acid forms hydrogen bonds with amino acid residues in the active site of the protein, which strengthens its potential role as a SARS-CoV-2 inhibitor. This finding suggests that these compounds, especially oleanolic acid, have the potential to be further developed as natural product-based Covid-19 therapies. This study provides an initial contribution to the exploration of natural products as a source of active compounds for the development of Covid-19 therapies through an in-silico approach.
Analisis Molecular Docking Senyawa Garcinia Mangostana L Sebagai Kandidat Anti SARS-CoV-2 Rena, Suci Ramda; Nurhidayah, Nurhidayah; Rustan, Rustan
Jurnal Fisika Unand Vol 11 No 1 (2022)
Publisher : Universitas Andalas

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.25077/jfu.11.1.82-88.2022

Abstract

Penelitian ini bertujuan untuk mengetahui potensi dari senyawa-senyawa alami Garcinia mangostana L. atau kulit manggis sebagai kandidat anti-SARS-CoV-2 dengan menghambat main protease (MPro) COVID-19. Dalam penelitian ini digunakan metode molecular docking dengan program Autodock Vina dan di-visualisasi-kan dengan program Discovery Studio. Kemampuan inhibitor dinilai berdasarkan energi bebas ikatan (ΔG), Konstanta inhibisi (Ki), kompleks ligan-reseptor dan ikatan hidrogen. Validasi dilakukan dengan re-docking ligan alami X77 terhadap protein target (6W63) dengan hasil RMSD 1.082 Å. Simulasi docking dari 3 ligan uji diperoleh 1 senyawa dengan afinitas terbaik yang menghasilkan ΔG = -7.8 kcal/mol dan Ki = 1,91 µM. Berdasarkan hasil penelitian, diantara ligan uji senyawa beta-mangostin paling berpotensi sebagai kandidat anti-SARS-CoV-2 dengan afinitas terbaik.
Co-Authors Afdhal Muttaqin Dian Fitriyani Nurhidayah Nurhidayah Rustan, Rustan