Molecular interaction analysis of Sulawesi propolis compounds with SARS-CoV-2 main protease as preliminary study for COVID-19 drug discovery.

Journal of King Saud University. Science
Muhamad SahlanKenny Lischer

Abstract

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.

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Apr 1, 2020·International Journal of Biological Sciences·Jun Zheng

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Citations

Feb 4, 2021·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Isabella RomeoStefano Alcaro
Mar 7, 2021·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Amira Mohammed Ali, Hiroshi Kunugi
Aug 28, 2021·Nutrients·Priyanshu BhargavaSunil C Kaul

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Software Mentioned

Visual Molecular Dynamics
MarvinSketch
Autodock Tools
Windows 10 Home Single Language
LigPlot +
Autodock Vina

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