1Faculty of Pharmacy, Universitas Buana Perjuangan Karawang, Karawang, West Java, Indonesia
2Faculty of Pharmacy, Universitas Bakti Tunas Husada, Tasikmalaya, West Java, Indonesia
BibTex Citation Data :
@article{JKSA59359, author = {Himyatul Hidayah and Ruswanto Ruswanto and Desri Lestari and Surya Amal and Neni Sri Gunarti}, title = {Virtual Screening of Syzygium cumini (L.) Skeels Flavonoid Compounds as SARS-CoV-2 Main Protease Therapy Candidates}, journal = {Jurnal Kimia Sains dan Aplikasi}, volume = {27}, number = {7}, year = {2024}, keywords = {COVID-19; Flavonoid; Syzygium cumini; SARS-CoV-2 Main Protease; Virtual Screening}, 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. }, issn = {2597-9914}, pages = {336--345} doi = {10.14710/jksa.27.7.336-343}, url = {https://ejournal.undip.ac.id/index.php/ksa/article/view/59359} }
Refworks Citation Data :
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.
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