Syifa Zahara Kultsum Azmi, Sinta Aulia Rahmah, Melisa Andriani, Reza Lailul Farobi, Azlya Luke Nur Ahlina, Sunarno Sunarno

Analisis aktivitas inhibisi kuersetin pada bawang merah (Allium cepa L.) terhadap penetrasi SARS-CoV-2 menggunakan metode molecular docking

Introduction

Analisis aktivitas inhibisi kuersetin pada bawang merah (allium cepa l.) terhadap penetrasi sars-cov-2 menggunakan metode molecular docking. Analisis aktivitas inhibisi kuersetin dari bawang merah terhadap penetrasi SARS-CoV-2 pada reseptor ACE2 menggunakan molecular docking. Temukan potensi inhibitor alami!

Abstract

Pada penelitian ini, bawang merah (Alium cepa L.) diekstraksi untuk mengeluarkan senyawa flavonoid yaitu kuersetin yang akan digunakan sebagai inhibitor penetrasi SARS-CoV-2 terhadap dalam reseptor ACE2. Penelitian ini bertujuan untuk mengetahui aktivitas inhibisi yang terjadi antara senyawa flavonoid kuersetin dengan protein S pada SARS-CoV-2 sebagai pencegahan penetrasi SARS-CoV-2 pada ACE2. Dengan melakukan kajian naratif serta penelitian in silico diketahui bahwa senyawa kuersetin memiliki afinitas ikatan yang tinggi dan memiliki interaksi ikatan yang baik dengan protein spike pada SARS-CoV-2. Kemudian dilakukan penelitian in silico untuk mengetahui aktivitas inhibisi kuersetin. Proses Molecular Docking antara kuersetin (CID: 5320844) dan protein spike SARS-CoV-2 (PDB ID:6VSB) dilakukan dengan menggunakan aplikasi PyRx yang terintegrasi dengan Vina Wizard. Grid. Visualisasi hasil docking dilakukan melalui aplikasi Discovery Studio Visualizer. Kuersetin menunjukan hasil energi ikat terendah dan identik sebesar -7.5 kkal/mol Merujuk hal tersebut, kuersetin membentuk ikatan hidrogen dengan asam amino PRO 1057, SER 730, THR 778, GLN 853. Selain itu membentuk ikatan Pi-Alkyl dengan asam amino VAL 860 dan ALA 956. Ikatan Pi-cation juga ditemukan pada asam amino HIS 1058 pada gugus aktif untai Aprotein spike SARS-CoV-2. Hasil nilai RMSD sebesar 1,896 menunjukkan bahwa hasil Molecular Docking yang dilakukan adalah valid. beserta latar belakangnya, tujuan penelitian, temuan dan kesimpulan.

Review

This study, titled "Analisis aktivitas inhibisi kuersetin pada bawang merah (Allium cepa L.) terhadap penetrasi SARS-CoV-2 menggunakan metode molecular docking," explores the inhibitory potential of quercetin, extracted (conceptually, though the study is in silico) from red onion, against SARS-CoV-2 penetration. The research aims to elucidate the binding interactions and affinity of quercetin with the SARS-CoV-2 Spike (S) protein, thereby preventing its entry into ACE2 receptors. The chosen methodology, molecular docking, is a well-established computational approach for initial drug discovery and provides a valuable first step in identifying potential antiviral compounds from natural sources, especially given the ongoing interest in traditional medicines for COVID-19. The authors employed an in silico approach, utilizing PyRx (integrated with Vina Wizard) for molecular docking of quercetin (CID: 5320844) against the SARS-CoV-2 Spike protein (PDB ID: 6VSB), with visualization done via Discovery Studio Visualizer. Key findings indicate a favorable binding affinity, with quercetin exhibiting a lowest binding energy of -7.5 kcal/mol. This strong interaction is characterized by multiple hydrogen bonds with amino acid residues PRO 1057, SER 730, THR 778, and GLN 853, as well as Pi-Alkyl interactions with VAL 860 and ALA 956, and a Pi-cation interaction with HIS 1058 in the active site of Spike protein's chain A. The reported RMSD value of 1.896 further supports the validity of the molecular docking procedure. These detailed interaction analyses provide specific insights into how quercetin might theoretically interfere with the Spike protein's function. Overall, this research offers compelling preliminary evidence for quercetin's potential as an inhibitor of SARS-CoV-2 entry based on its strong in silico binding affinity to the Spike protein. While the abstract mentions extraction, the presented results are purely computational, underscoring that these findings are foundational. It is crucial to acknowledge that molecular docking results require further experimental validation through *in vitro* and *in vivo* studies to confirm the observed inhibitory activity and efficacy. Nonetheless, this study contributes valuable data to the ongoing global effort to identify natural compounds with antiviral properties and serves as an excellent basis for subsequent preclinical development.

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