Molecular Docking and Pharmacokinetics Studies of Syzygium aromaticum Compounds as Potential SARS-CoV-2 Main Protease Inhibitors

Abstract

The current outbreak of the novel coronavirus disease (COVID-19) caused by severe acute respiratory syndrome 2 (SARS-CoV-2), is the major matter of public health concern given its worldwide impact on human life. Despite the research efforts, no effective drug is available for the treatment of this pandemic so far. In the present study, bioactive compounds derived from Syzygium aromaticum were screened for their inhibitor potency against SARS-CoV-2 main protease (Mpro) using molecular docking. The analysis revealed that five out of the twenty phytocompounds tested, namely campesterol, stigmasterol, crategolic acid, oleanolic acid and bicornin displayed the highest binding affinity scores against the target protein (-7.7, -7.9, -8.4, -8.5 and -9.2 kcal/mol, respectively). The drug-like and ADMET (Absorption, Distribution, Metabolism, Excretion and Toxicity) predictions showed that these ligands, except bicornin, fall within the Lipinski's rule of five, and have a good pharmacokinetic profile. Our findings suggest therefore that these natural molecules could be considered as potential therapeutic drugs against SARS-CoV-2.