TY - JOUR
T1 - Molecular interaction analysis of Sulawesi propolis compounds with SARS-CoV-2 main protease as preliminary study for COVID-19 drug discovery
AU - Sahlan, Muhamad
AU - Irdiani, Rafidha
AU - Flamandita, Darin
AU - Aditama, Reza
AU - Alfarraj, Saleh
AU - Ansari, Mohammad Javed
AU - Khayrani, Apriliana Cahya
AU - Pratami, Diah Kartika
AU - Lischer, Kenny
N1 - Funding Information:
The research was financially supported by DRPM Universitas Indonesia through Grant Publikasi Terindeks Internasional (PUTI) Kolaborasi Internasional (2Q2) 2020 No: NKB785/UN2.RST/HKP.05.00/2020 and the authors extend their appreciation to the Researchers supporting project number (RSP-2020/7), King Saud University , Riyadh, Saudi Arabia.
Publisher Copyright:
© 2020 The Authors
Copyright:
Copyright 2020 Elsevier B.V., All rights reserved.
PY - 2021/1
Y1 - 2021/1
N2 - Coronavirus disease 2019 (COVID-19), a respiratory disease caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), is a global health concern, as the World Health Organization declared this outbreak to be a global pandemic in March 2020. The need for an effective treatment is urgent because the development of an effective vaccine may take years given the complexity of the virus and its rapid mutation. One promising treatment target for COVID-19 is SARS-CoV-2 main protease. Thus, this study was aimed to examine whether Sulawesi propolis compounds produced by Tetragonula sapiens inhibit the enzymatic activity of SARS-CoV-2 main protease. In this study, molecular docking was performed to analyze the interaction profiles of propolis compounds with SARS-CoV-2 main protease. The results illustrated that two compounds, namely glyasperin A and broussoflavonol F, are potential drug candidates for COVID-19 based on their binding affinity of −7.8 kcal/mol and their ability to interact with His41 and Cys145 as catalytic sites. Both compounds also displayed favorable interaction profiles with SARS-CoV-2 main protease with binding similarities compared to inhibitor 13b as positive control 63% and 75% respectively.
AB - Coronavirus disease 2019 (COVID-19), a respiratory disease caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), is a global health concern, as the World Health Organization declared this outbreak to be a global pandemic in March 2020. The need for an effective treatment is urgent because the development of an effective vaccine may take years given the complexity of the virus and its rapid mutation. One promising treatment target for COVID-19 is SARS-CoV-2 main protease. Thus, this study was aimed to examine whether Sulawesi propolis compounds produced by Tetragonula sapiens inhibit the enzymatic activity of SARS-CoV-2 main protease. In this study, molecular docking was performed to analyze the interaction profiles of propolis compounds with SARS-CoV-2 main protease. The results illustrated that two compounds, namely glyasperin A and broussoflavonol F, are potential drug candidates for COVID-19 based on their binding affinity of −7.8 kcal/mol and their ability to interact with His41 and Cys145 as catalytic sites. Both compounds also displayed favorable interaction profiles with SARS-CoV-2 main protease with binding similarities compared to inhibitor 13b as positive control 63% and 75% respectively.
KW - COVID-19
KW - Molecular docking
KW - Potent inhibitor
KW - SARS-CoV-2 main protease
KW - Sulawesi propolis
UR - http://www.scopus.com/inward/record.url?scp=85097857827&partnerID=8YFLogxK
U2 - 10.1016/j.jksus.2020.101234
DO - 10.1016/j.jksus.2020.101234
M3 - Article
AN - SCOPUS:85097857827
SN - 1018-3647
VL - 33
JO - Journal of King Saud University - Science
JF - Journal of King Saud University - Science
IS - 1
M1 - 101234
ER -
