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All Journal Farmaka Indonesian Journal of Pharmaceutical Science and Technology Indonesian Journal of Biological Pharmacy
Fakhirah, Maitsa Alya
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Biochemistry, Genetics & Molecular Biology Chemistry Computer Science & IT Health Professions Immunology & microbiology Materials Science & Nanotechnology Medicine & Pharmacology Public Health

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Journal : Indonesian Journal of Pharmaceutical Science and Technology

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In Silico Study of Compounds in Noni (Morinda citrifolia L.) against Main-Protease in SARS-CoV-2 Lestyawan, Samuel; Fakhirah, Maitsa Alya; Prasetiawati, Riska; Anggraeni, Diyani Sovia; Muchtaridi, Muchtaridi
Indonesian Journal of Pharmaceutical Science and Technology 2024: Suppl. 6, no. 3 (The 3rd Mandala Waluya International Conference on Pharmaceutical Science and
Publisher : Indonesian Journal of Pharmaceutical Science and Technology

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.24198/ijpst.v6i3.58058

Abstract

Coronavirus Disease 2019 (COVID-19), caused by severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2), is a contagious illness transmitted from person to person. The main protease (Mpro) of SARS-CoV-2 is a promising target for therapeutic intervention. Noni (Morinda citrifolia L.), a plant commonly used in traditional medicine in Indonesia for treating COVID-19, has been investigated for its potential anti-SARS-CoV-2 compounds. However, the specific bioactive compounds targeting SARS-CoV-2 remain unidentified. This study aimed to identify and predict the activity of compounds in Noni against Mpro through pharmacophore modeling, molecular docking, drug-likeness, and pharmacokinetic analysis using LigandScout®, Discovery Studio Visualizer®, AutoDock®, SwissADME, Pre-ADMET, and Toxtree®. Among the 40 compounds analyzed, quercetin emerged as the most promising candidate, with a pharmacophore fit score of 41.05, a binding energy (ΔG) of -7.79 kcal/mol, and interactions with amino acid residues GLY143A and MET165A, similar to the native ligand. These findings suggest that quercetin from M. citrifolia has the potential to be developed as a novel anti-SARS-CoV-2 therapeutic agent.
Co-Authors Anggraeni, Diyani Sovia Athaya, Salsabila Banowati, Nadya Dwi Lestyawan, Samuel Mardisanutol, Harsoning Tyas Muchtaridi Muchtaridi Nurjanah, Yuni Nurulaini, Siti Nunung Patihul Husni Riska Prasetiawati, Riska Rusdin, Agus