TY - JOUR AU - Diningrat, Diky Setya AU - Sari, Ayu Nirmala AU - AU - Harahap, Novita Sari T1 - The study of molecular bonding and prediction of ADMET (absorption, distribution, metabolism, excretion, and toxicity) bioactive compounds of jamblang (syzigium cumini) essential oil against ACE2 as a COVID-19 antivirus PY - 2022 Y1 - 2022-10-01 DO - 10.1721/3950.39294 JO - Giornale Italiano di Farmacia Clinica JA - GIFAC VL - 36 IS - 4 SP - 112 EP - 122 PB - Il Pensiero Scientifico Editore Y2 - 2024/03/29 UR - http://dx.doi.org/10.1721/3950.39294 N2 - Summary. Introduction. The new type of coronavirus SARS-CoV-2 has caused the largest global pandemic disease in 2020 known as Coronavirus Disease-2019 (COVID-19). Potential therapies for this disease are still being researched, including from natural compounds. Essential oil has been reported as traditional medicines derived from herbal plants and has antiviral properties. This study was aimed to find out the potential of jamblang (Syzigium cumini) essential oil in the treatment of COVID-19. Methods. In silico analysis. Main outcomes measures: a total of 12 bioactive compounds from jamblang essential oil were filtered by screening based on the parameter of Lipinski’s Rule of Five and the prediction of ADMET (absorption, distribution, metabolism, excretion, and toxicity) using ProTox-II and SwissADME. There were 12 compounds that were screened, and then they were tested through a molecular docking of ACE2 as an entry point into the human body using AutoDock Vina. Results. The results of this study indicated that Methyl beta-D-arabinopyranoside has a bond free energy (DG); that was -6.9 kcal/mol; and the inhibition constant (2.99) M; lowest compared to other filtered compounds. However, none of the compounds screened had DG lower than the DG of the two positive controls, which was -8.2 kcal/mol (Lopinavir) and -7.8 kcal/mol (Ritonavir). Conclusions. The potential of ACE2 inhibition by Methyl beta-D-arabinopyranoside from this study can be a starting point in the process of developing COVID-19 therapeutic drugs from natural compounds. Limitations: Further research is needed on the potential of Methyl beta-D-arabinopyranoside as an ACE2 inhibitor such as molecular dynamics simulation studies, in studies in vitro or in vivo. ER -