Exploring the Interaction of Pyrrolizidine Alkaloids in Honey with SARS-CoV-2 Main Protease via In Silico Approach
Aulia Fikri Hidayat, Taufik Muhammad Fakih, Budi Prabowo Soewondo, Dwi Syah Fitra Ramadhan, Aden Dhana Rizkita

Department of Pharmacy, Faculty of Mathematics and Natural Sciences, Universitas Islam Bandung, Bandung, Indonesia
Department of Pharmacy, Poltekkes Kemenkes Makassar, Makassar, Indonesia
Department of Pharmacy, STIKes Bogor Husada, Bogor, Indonesia

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. 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.

Keywords: Honey, pyrrolizidine, alkaloids, SARS-CoV-2, main protease

Topic: Chemistry