Diky Setya Diningrat, Ayu Nirmala Sari, Novita Sari Harahap, Kusdianti
ACE2 is a type 1 membrane integral glycoprotein which is highly expressed in the respiratory tract (lungs). The presence of excessive ACE2 becomes an opportunity for the entry of SARS-CoV-2 and the beginning of its pathogenesis. The mechanism of ACE2 inhibition or suppression of this enzyme is one of the targets for controlling SARS-CoV-2 infection. Syzygium cumini (jamblang) is an aromatic herbal plant that has broad-spectrum pharmacological properties, one of which is as an antiviral. This study aims to predict toxicity and predict compound activity against ACE2 receptors (PDB ID 1R4L). Previously, the predictions of physicochemical properties have been carried out using the SwissADME application. The physicochemical properties refer to Lipinski's Five Laws. The results showed that jamblang leaf essential oil complied with Lipinski's Five Laws with 0 errors each. Furthermore, the prediction of toxicity was carried out using the pkCSM Online Tools and Protox Online Tools applications. The results of the LD50 value and the classification of toxicity classes were classified according to GHS. Jamblang leaf essential oil compound had the highest LD50 of 5000 mg/kg and belongs to class 5. The prediction of compound activity was done using the Molegro Virtual Docker (MVD) application. The 1R4L receptor was said to be valid because it had an RMSD value <2. The best and lowest A. Rerank score (RS) of the comparison drugs was the essential oil compound of Jamblang leaf with RS of-73.338 kcal/mol. Jamblang leaf essential oil compounds interact with the ACE2 receptor (1R4L) in cavity 4. With this prediction, it had ACE2 inhibitory potential, so jamblang leaf essential oil compounds could be recommended for further development as candidates for antiviral drugs. © 2021, SILAE (Italo-Latin American Society of Ethnomedicine). All rights reserved.
Department of Biology, Faculty of Mathematics and Natural Sciences, Universitas Negeri Medan, Indonesia; Biology Study Program, Faculty of Science and Technology, UIN Ar-Raniry, Banda Aceh, Indonesia; Department of Sports Science, Faculty of Sports Science, Universitas Negeri Medan, Indonesia; Department of Biology, Faculty of Mathematics and Natural Sciences Education, Indonesian University of Education, Bandung, Indonesia
