Inhibiting the main protease 3CLpro is the most common strategy in the search for antiviral drugs to fight the infection from SARS-CoV-2. We report that the natural compound eugenol is able to hamper in vitro the enzymatic activity of 3CLpro, the SARS-CoV-2 main protease, with an inhibition constant in the sub-micromolar range (K i = 0.81 μM). Two phenylpropene analogs were also tested: the same effect was observed for estragole with a lower potency (K i = 4.1 μM), whereas anethole was less active. The binding efficiency index of these compounds is remarkably favorable due also to their small molecular mass (MW < 165 Da). We envision that nanomolar inhibition of 3CLpro is widely accessible within the chemical space of simple natural compounds.
【저자키워드】 SARS-CoV-2, main protease, antivirals, Molecular modeling, eugenol, Enzyme inhibitors, Spectroscopy, drug selection, 【초록키워드】 Infection, 3CLpro, protease, in vitro, antiviral drug, molecular, compounds, enzymatic activity, binding efficiency, less, these compound, the SARS-CoV-2, 【제목키워드】 3CLpro, inhibition, natural, Compound,