1. Exploring the interaction of pyrrolizidine alkaloids in honey with SARS-CoV-2 main protease via in silico approach.
- Author
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Hidayat, Aulia Fikri, Fakih, Taufik Muhammad, Soewondo, Budi Prabowo, Ramadhan, Dwi Syah Fitra, and Rizkita, Aden Dhana
- Subjects
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SARS-CoV-2 , *COVID-19 , *PYRROLIZIDINES , *HYDROGEN bonding interactions , *MOLECULAR docking - Abstract
Coronavirus disease 2019 (COVID-19) pandemic has been overwhelming worldwide for past years. The evolutionary novel severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), which responsible for the disease is characterized by its innate ability to replicate due to its main protease. Therefore, investigation on the inhibitory mechanism against main protease is necessary in order to develop effective COVID-19 therapeutics. Natural product-based compounds have been extensively explored to urge this purpose. Naturally occurring phytochemicals like alkaloids are essential compound groups that have been identified to potentially prevent and treat COVID-19. In this computational research, pyrrolizidine alkaloids commonly found in honey were selected to provide more insights on their potential as SARS-CoV-2 main protease inhibitors. Interactions of the alkaloids against SARS-Cov-2 main protease were investigated using molecular docking simulation. Results found that senkirkine and seneciphylline have the closest binding affinities compared to the natural ligand of the receptor. In addition, the entire compounds were able to form interactions with the receptor as results of hydrogen bonding and hydrophobic interaction. [ABSTRACT FROM AUTHOR]
- Published
- 2024
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