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Molecular interaction analysis of Sulawesi propolis compounds with SARS-CoV-2 main protease as preliminary study for COVID-19 drug discovery
Sahlan M.a, Irdiani R.a, Flamandita D.a, Aditama R.b, Alfarraj S., Ansari M.J., Khayrani A.C.a, Pratami D.K.e, Lischer K.a
a Department of Chemical Engineering, Faculty of Engineering, University of Indonesia, Depok, 16424, Indonesia
b Department of Chemistry, Bandung Institute of Technology, Bandung, 40132, Indonesia
c Zoology Department, College of Science, King Saud University, Riyadh, 11451, Saudi Arabia
d Department of Botany, Hindu College Moradabad (MJP Rohilkhand University Bareilly), 244001, India
e Lab of Pharmacognosy and Phytochemistry, Faculty of Pharmacy, Pancasila University, Jakarta, 12640, Indonesia
[vc_row][vc_column][vc_row_inner][vc_column_inner][vc_separator css=”.vc_custom_1624529070653{padding-top: 30px !important;padding-bottom: 30px !important;}”][/vc_column_inner][/vc_row_inner][vc_row_inner layout=”boxed”][vc_column_inner width=”3/4″ css=”.vc_custom_1624695412187{border-right-width: 1px !important;border-right-color: #dddddd !important;border-right-style: solid !important;border-radius: 1px !important;}”][vc_empty_space][megatron_heading title=”Abstract” size=”size-sm” text_align=”text-left”][vc_column_text]© 2020 The AuthorsCoronavirus 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.[/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”Author keywords” size=”size-sm” text_align=”text-left”][vc_column_text][/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”Indexed keywords” size=”size-sm” text_align=”text-left”][vc_column_text]COVID-19,Molecular docking,Potent inhibitor,SARS-CoV-2 main protease,Sulawesi propolis[/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”Funding details” size=”size-sm” text_align=”text-left”][vc_column_text][{‘$’: ‘The research was financially supported by DRPM Universitas Indonesia through Grant Publikasi Terindeks Internasional (PUTI) Kolaborasi Internasional (2Q2) 2020 No: NKB785/UN2.RST/HKP.05.00/2020 and the authors extend their appreciation to the Researchers supporting project number (RSP-2020/7), King Saud University , Riyadh, Saudi Arabia.’}, {‘$’: ‘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.’}][/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”DOI” size=”size-sm” text_align=”text-left”][vc_column_text]https://doi.org/10.1016/j.jksus.2020.101234[/vc_column_text][/vc_column_inner][vc_column_inner width=”1/4″][vc_column_text]Widget Plumx[/vc_column_text][/vc_column_inner][/vc_row_inner][/vc_column][/vc_row][vc_row][vc_column][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][/vc_column][/vc_row]