The International Committee on Taxonomy of Viruses has considered the placement of the human pathogen, tentatively called 2019-nCoV, within the Coronaviridae family, 3 Fig. COVID-19 is the third recognized spillover of coronavirus to humans in the last two decades. 2 Middle East Respiratory Syndrome (MERS-CoV) 2012 and Severe Acute Syndrome (SARS-CoV) 2003 are well-known diseases that had arisen from this family. 1Ĭoronaviruses (CoV) are a large family of viruses that lead to infection and sickness starting from common cold to severe diseases. Introduction Severe Acute Respiratory Syndrome Coronavirus (SARS-CoV-2) also known as 2019-nCoV is the causative microbe for the current pandemic COVID-19. These compounds were isolated from peach fruit, and the study supports data and continues with the recommendation of peach fruits in controlling and managing COVID-19 cases. Compounds 3 and 4 are good candidates for drug development especially because they showed predicted activity against SARS-CoV-2 through different mechanisms either by preventing genome replication or by blocking inflammatory storm that trigger lung injury. 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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