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All Journal JURNAL KIMIA SAINS DAN APLIKASI
Surya Amal
Faculty of Pharmacy, Universitas Buana Perjuangan Karawang, Karawang, West Java|Universitas Buana Perjuangan Karawang|Indonesia
Chemical Engineering, Chemistry & Bioengineering Chemistry Engineering

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Virtual Screening of Syzygium cumini (L.) Skeels Flavonoid Compounds as SARS-CoV-2 Main Protease Therapy Candidates Himyatul Hidayah; Ruswanto Ruswanto; Desri Lestari; Surya Amal; Neni Sri Gunarti
Jurnal Kimia Sains dan Aplikasi Vol 27, No 7 (2024): Volume 27 Issue 7 Year 2024
Publisher : Chemistry Department, Faculty of Sciences and Mathematics, Diponegoro University

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.14710/jksa.27.7.336-343

Abstract

In December 2019, the first COVID-19 cases were in Wuhan, China. This case is a global concern and a threat to public health. Based on previous research using molecular docking methods, it was found that flavonoids exhibit strong inhibitory activity in SARS-CoV-2 main proteases. The study aims to determine the flavonoid compound Syzygium cumini (L.) Skeels can interact with the SARS-CoV-2 main protease receptor and can be used as a candidate for COVID-19 therapy with virtual screening. Myricetin 4”-O-acetyl-2-O-gallate has the lowest Gibbs free energy (ΔG) of -9.82 kcal/mol. The molecular dynamics of the best compound, Myrcetin 4-O-acetyl-2-O-gallate, RMSD, and RSMF values are quite stable. As a result of pharmacokinetic prediction and toxicity, the best compounds have a relatively good pharmacokinetic profile and are non-toxic. Thus, it can be concluded that the compound Myricetin 4”-O-acetyl-2-o-gallate in the Syzygium cumini (L.) Skeels is predicted to interact with the SARS-CoV-2 main protease receptor (7C6S) as a potential drug candidate for COVID-19 therapy.
Co-Authors Desri Lestari Himyatul Hidayah Neni Sri Gunarti Ruswanto, Ruswanto