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3CL-Pro (or M-Pro) is the SARS-CoV-2 main protease, acting as a homodimer, isresponsible for the cleavage of the large polyprotein 1ab transcript inproteins acting on viral growth and replication. 3CL-Pro has been one of themost studied SARS-CoV-2 proteins and the subject of therapeutic interventions,targeting its catalytic domain. A number of drug candidates have been reported,including some natural products. Here, we investigated in silico, throughbinding and molecular dynamics simulations, the natural product space for theidentification of candidates of 3CL-Pro dimerization inhibitors. We report thatfortunellin (acacetin 7-O-neohesperidoside), a natural flavonoid O-glycoside,is a potent inhibitor of 3CL-Pro dimerization. A search of the ZINC naturalproducts database identified another 16 related molecules, including apilin andrhoifolin, with interesting pharmacological properties. We propose thatfortunellin and its structural analogs might be the basis of novelpharmaceuticals and dietary supplements against SARS-CoV-2 induced COVID-19disease.

The natural polyphenol fortunellin and its structural analogs are  inhibitors of the SARS-CoV-2 main proteinase dimerization, as revealed by  molecular simulation studies