Analysis of Inhibitory Potential of Bioactive Compounds from Langusei (Ficus minhassae Tesym. & De Vr.) against SARS-CoV-2 using an in silico Approach

Mutiara Elanda Tallungan, Edwin de Queljoe, Fatimawali Fatimawali, Trina Ekawati Tallei

Abstract


The langusei plant (Ficus minhassae (Teijsm. & De Vriese) Miq.) is widely believed to have numerous health benefits and is frequently processed into traditional medicine to treat a variety of diseases. This study aimed to investigate the potential inhibition of bioactive compounds from langusei leaves against SARS-CoV-2 using an in silico approach.The compounds docked to receptors were obtained from the PubChem site, while the receptors were obtained from the Protein Data Bank site. The docking process was carried out using Autodock Vina software. The best docking result was the lowest binding free energy value (kcal/mol). The ligands used in this study have a relatively high binding affinity, particularly the β-sitosterol with the receptor-binding domain, which has a binding affinity of -8.4 kcal/mol. Additionally, the phytyl fatty acid ester has a value of -7.3 kcal/mol when bound to the spike glycoprotein (closed state). According to the findings of this study, β-sitosterol and phytyl fatty acid esters had the highest binding affinity for several SARS-CoV-2 receptors. As a result, these two compounds found in langusei leaves have the potential to be developed as anti-SARS-CoV-2 drugs.

Keywords


langusei; Ficus minahassae; β-sitosterol; phytyl fatty acid esters; SARS-CoV-2; COVID-19

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References


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DOI: https://doi.org/10.35799/jbcw.v1i1.35722

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