Abstract
This study uses bioactive compounds from jamblang (Syzygium cumini) and hanjeli (Coix lacryma-jobi L.) essential oils, namely Aziridine-2-carbothioamide and 4-Dibenzofuranamine which are thought to have antiviral activity on MERS-CoV and H3N2 HA.The specific target receptors for current anti-SARS-CoV-2 drugs are NSP5 (nonstructural protein) and ACE2 (angiotensin-converting enzyme 2).The purpose of this study was to determine the antiviral activity of SARS-CoV-2 from compounds of Aziridine-2-carbothioamide and 4-Dibenzofuranamine in silico.The compound was prepared in advance by downloading the PDB ID code, preparing 2D and 3D structures, determining the minimum energy, generating SMILES codes, and predicting physicochemical properties and toxicity.After preparation, the process continued with molecular binding using the PyRx-Vina application.Docking results were analyzed using PyMOL software and Discovery Studio Visualizer.The results of the physicochemical profile showed that the compounds of 4-Dibenzofuranamine and Aziridine-2-carbothioamide had complied with Lipinski's five rules, and each compound had LD50 values of 1350 mg/kg and 340 mg/kg.The docking resulted in interactions of Aziridine-2-carbothioamide at the 2GZ7 receptor and 4-Dibenzofuranamine at the 3D0G, and 1R4L receptors showed significant differences, respectively, to lopinavir and chloroquine with p-value < 0.05 so that these compounds were predicted to have better antiviral potential.This research shows that bioactive compounds from the essential oils of S. cumini and C. lacryma-jobi can act as SARS-COV-2 antivirals, which have been compared with antivirals used medically in silico.In vivo and in vitro testing needs to be done so that it can be applied medically.
Abstract from the paper’s OpenAlex record, shown for indexing and research. Copyright remains with the authors or the publisher. Read at the source ↗
The text the model read, with the source record’s inline markup (italics, sub- and superscripts) rendered and its character entities decoded; quote offsets refer to the raw text.
Claims 0
Judged off_topic: human health or diet — claims were not extracted. This is a scope decision by the model, not a statement about the paper’s findings.