Virtual Screening of Syzygium cumini (L.) Skeels Flavonoid Compounds as SARS-CoV-2 Main Protease Therapy Candidates DOI Creative Commons
Himyatul Hidayah, Ruswanto Ruswanto,

Desri Ayu Lestari

et al.

Jurnal Kimia Sains dan Aplikasi, Journal Year: 2024, Volume and Issue: 27(7), P. 336 - 345

Published: July 12, 2024

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

Language: Английский

Virtual Screening of Syzygium cumini (L.) Skeels Flavonoid Compounds as SARS-CoV-2 Main Protease Therapy Candidates DOI Creative Commons
Himyatul Hidayah, Ruswanto Ruswanto,

Desri Ayu Lestari

et al.

Jurnal Kimia Sains dan Aplikasi, Journal Year: 2024, Volume and Issue: 27(7), P. 336 - 345

Published: July 12, 2024

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

Language: Английский

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