Evaluating the potency of Sulawesi propolis compounds as ACE-2 inhibitors through molecular docking for COVID-19 drug discovery preliminary study

Apriliana Cahya Khayrani; Rafidha Irdiani; Reza Aditama; Diah Kartika Pratami; Kenny Lischer; Mohammad Javed Ansari; Arunachalam Chinnathambi; Sulaiman Ali Alharbi; Hesham S Almoallim; Muhamad Sahlan

doi:10.1016/j.jksus.2020.101297

Evaluating the potency of Sulawesi propolis compounds as ACE-2 inhibitors through molecular docking for COVID-19 drug discovery preliminary study

J King Saud Univ Sci. 2021 Mar;33(2):101297. doi: 10.1016/j.jksus.2020.101297. Epub 2020 Dec 30.

Authors

Affiliations

¹ Department of Chemical Engineering, Faculty of Engineering, Universitas Indonesia, 16424 Depok, West Java, Indonesia.
² Department of Chemistry, Bandung Institute of Technology, Jalan Ganeca no 10, 40132 Bandung, West Java, Indonesia.
³ Lab of Pharmacognosy and Phytochemistry, Faculty of Pharmacy, Pancasila University, 12640 Jakarta, Indonesia.
⁴ Research Center for Biomedical Engineering, Faculty of Engineering, Universitas Indonesia, 16424 Depok, West Java, Indonesia.
⁵ Department of Botany, Hindu College Moradabad (MJP Rohilkhand University Bareilly), 244001, India.
⁶ Department of Botany and Microbiology, College of Science, King Saud University, PO Box-2455, Riyadh 11451, Saudi Arabia.
⁷ Department of Oral and Maxillofacial Surgery, College of Dentistry, King Saud University, PO Box-60169, Riyadh 11545, Saudi Arabia.

Abstract

Coronavirus disease (COVID-19) is a global pandemic caused by severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2). Up to date, there has been no specific cure to treat the disease. Indonesia is one of the countries that is still fighting to control virus transmission. Yet, at the same time, Indonesia has a rich biodiversity of natural medicinal products that potentially become an alternative cure. Thus, this study examined the potency of a natural medicinal product, Sulawesi propolis compounds produced by Tetragonula sapiens, inhibiting angiotensin-converting activity enzyme-2 (ACE-2), a receptor of SARS-CoV-2 in the human body. In this study, molecular docking was done to analyze the docking scores as the representation of binding affinity and the interaction profiles of propolis compounds toward ACE-2. The results illustrated that by considering the docking score and the presence of interaction with targeted sites, five compounds, namely glyasperin A, broussoflavonol F, sulabiroins A, (2S)-5,7-dihydroxy-4'-methoxy-8-prenylflavanone and isorhamnetin are potential to inhibit the binding of ACE-2 and SARS-CoV-2, with the docking score of -10.8, -9.9, -9.5, -9.3 and -9.2 kcal/mol respectively. The docking scores are considered to be more favorable compared to MLN-4760 as a potent inhibitor.

Keywords: ACE-2; COVID-19; Molecular docking; Potent inhibitor; Sulawesi propolis.