According to ROCS analysis, compounds 1, 3, and 4 displayed high similarities to drugs that prevent SARS-Co2 entry to the lung cells or block the inflammatory storm causing lung injury. Docking with the spike protein of SARS-CoV-2 illustrated that compounds 3 and 4 have a good binding affinity to PDB ID: 6VSB through the formation of HBs with Asp: 467A and Asn: 422A. Docking study with M pro of SARS-CoV-2 (PDB ID: 6LU7, and 6Y2F) showed that compound 3, its aglycone part, and compound 4 have a strong binding mode to a protease receptor with key amino acids, especially Gln:166AA, and having a similar docking pose to co-crystalized ligands. ![]() The study design composed of some major aspects: (a) docking with main protease ( M pro), (b) docking with spike protein, (c) 3D shape similarity study (Rapid Overlay Chemical Similarity-ROCS) to the clinically used drugs in COVID-19 patients, and finally, (d) the rule of five and the estimated pre-ADMT properties of the separated flavonoids. These compounds were subjected to different virtual screening strategies in order to examine their activity to combat the COVID-19 outbreak. ![]() ![]() ![]() 3′-Hydroxy-4′-methoxy-chroman-7- O-β- D-glucopyranoside 4 was first isolated from a natural source, together with three known compounds, the ferulic acid heptyl ester 1, naringenin 2, and 4,2′,4′-trihydroxy-6′-methoxychalcone-4′- O-β- D-glucopyranoside 3, which were isolated from peach fruits.
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