Discovery of Eugenol-derived Drug Candidates for the Treatment of COVID-19 by Applying Molecular Docking, Molecular Dynamics, and Pharmacokinetic Analysis

Given the pandemic of COVID-19, the new generation of coronavirus noted SARS-CoV-2 still remains a global health threat to this day, the absence of effective and reliable treatments against its severe acute respiratory syndromes implies day after day forced and relentless research in order to delimit the degree of danger of this virus. In this work, we performed in silico studies on some Eugenol derivatives in order to suggest promising molecules that could be anti- SARS-CoV-2 drugs, in a first step, a molecular docking study was conducted on a set of 59 compounds derived from Eugenol as inhibitors of the main protease SARS-CoV-2, based on the results, six compounds were distinguished by the best energy scores, have been chosen to show the binding mode of eugenol derivative inhibitors, subsequently, we proceeded to the prediction of pharmacokinetics and ADMET properties on six compounds that showed good affinity towards the main protease, only one compound, according to the selection criteria of Lipinski and Veber, showed pharmacological properties suitable for human administration. In addition, the binding stability of the selected compound with our base protein was evaluated by performing molecular dynamics simulations which consequently showed good stability with SARS-CoV-2 Mpro under aqueous conditions.