Berries anthocyanins as potential SARS-CoV–2 inhibitors targeting the viral attachment and replication; molecular docking simulation

Messaoudi, Omar; Gouzi, Hicham; Nasr El-Hoshoudy, Abdelaziz; Benaceur, Farouk; Patel, Chirag; Goswami, Dweipayan; Boukerouis, Djoudi; Bendahou, Mourad

The viral respiratory disease, severe acute respiratory syndrome (SARS), has turned into a global health concern. Till now, there is no drug or vaccine has yet been specifically approved for SARS-CoV-2. One of the urgent solutions against the recent COVID-19 disease is the use of dietary molecules, which can be found abundantlyin functional food. In the current study, we have conducted a molecular docking approach for eighteen dietary molecules belong to the subclass of anthocyanins, as potential inhibitors of the main protease and spike glycoprotein of SARS-CoV-2. Both selected targets, playing a vital role in attachment and replication of the virus. The results indicated that cyanidin-3-arabinoside exhibited the lowest binding energy and located onto the pocket through a sufficient number of hydrogen bonds with the main protease virus. However, pelargonidin-3-glucoside and pelargonidin 3-rhamnoside display significant binding energy with the spike glycoprotein of SARS-CoV-2. All compounds mentioned above shown high drug-likeness and fulfils the Lipinski’s rule of five, as well as confer favorable toxicity parameters, in addition to ADME values. Considering the obtained results, regular consumption of berry fruits, which are rich in anthocyanin compounds, should be supportive to inhibit viral infectious by reducing of propagation and pathogenicity of SARS-CoV–2.