“…Predicted binding sites in the viral main protease (M pro ) and receptor-binding domain (RBD) via CASTp, including the dimensions of the volumes and areas. Ser1, His41, Met49, Gly143, Phe140, Ser144, Cys145, His163, His164, Glu166, Pro168 and Gln189 have been determined in previous studies as lining the active sites of M pro [36,50], consistent with the prediction by CASTp as Pocket 1 (Table 1). A computational study to identify potential SARS-CoV-2 M pro inhibitors reported that the top compound docked into the M pro -binding cavity lined by residues His41, Met49, Tyr54, Phe140, Leu141, Asn142, Ser144, Cys145, His163, Met165, Glu166, Leu167, Pro168, Asp187, Arg188, Gln189 and Gln192 [28].…”