ABSTRACT
A zoonotic disease called COVID-19 was initially spread from animals to people. SARS-CoV-2, as opposed to SARS, was a pandemic that resulted in about 274,676,729 cases globally. Numerous studies have looked into potential novel treatments for COVID-19 infection. In this study, 16 phytochemicals from Allium cepa L. were examined in silico for their potential to bind to the primary protease of COVID-19 (PDB ID: 6LU7). Lipinski's rules are used to choose the ligands. Protein protease's (Mpro) Cys-145 and His-41 are its active sites. The chosen ligands are examined using molecular docking with PyRx and Vina Wizard and 2D visualization with LigPlot+. Selected ligands' binding energy value will be contrasted with hydroxychloroquine as a control. According to the results, the compounds luteolin (CID: 5280445), isorhamnetin (CID: 5281654), and apigenin (CID: 5280443), which had binding energies of 7.4, 7.2, and -7 kcal/mol, respectively, become potential COVID-19 inhibitors. These substances have higher binding energies than the control, hydroxychloroquine (CID: 3652), which has a lower binding energy (-6 kcal/mol). Due to its important pharmacokinetic features, luteolin demonstrated the best binding efficacy to Mpro, enabling the development of new drugs. © 2022 Malaysian Society for Biochemistry and Molecular Biology. All rights reserved.