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An in silico perception for newly isolated flavonoids from peach fruit as privileged avenue for a countermeasure outbreak of COVID-19.
Allam, Ahmed E; Assaf, Hamdy K; Hassan, Heba Ali; Shimizu, Kuniyoshi; Elshaier, Yaseen A M M.
  • Allam AE; Department of Pharmacognosy, Faculty of Pharmacy, Al-Azhar University Assiut 71524 Egypt.
  • Assaf HK; Department of Pharmacognosy, Faculty of Pharmacy, Al-Azhar University Assiut 71524 Egypt.
  • Hassan HA; Department of Pharmacognosy, Faculty of Pharmacy, Deraya University, Universities Zone New Minia City 61111 Egypt.
  • Shimizu K; Department of Agro-Environmental Sciences, Graduate School of Bioresource and Bioenvironmental Sciences, Kyushu University Fukuoka 819-0395 Japan.
  • Elshaier YAMM; Organic & Medicinal Chemistry Department, Faculty of Pharmacy, University of Sadat City Menoufia Egypt.
RSC Adv ; 10(50): 29983-29998, 2020 Aug 10.
Article in English | MEDLINE | ID: covidwho-851319
ABSTRACT
3'-Hydroxy-4'-methoxy-chroman-7-O-ß-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-ß-d-glucopyranoside 3, which were isolated from peach [Prunus persica (L.) Batsch] fruits. These compounds were subjected to different virtual screening strategies in order to examine their activity to combat the COVID-19 outbreak. The study design composed of some major aspects (a) docking with main protease (Mpro), (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. Docking study with Mpro of SARS-CoV-2 (PDB ID6LU7, 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 Gln166AA, and having a similar docking pose to co-crystalized ligands. Docking with the spike protein of SARS-CoV-2 illustrated that compounds 3 and 4 have a good binding affinity to PDB ID6VSB through the formation of HBs with Asp467A and Asn422A. 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. 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. 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.

Full text: Available Collection: International databases Database: MEDLINE Type of study: Clinical Practice Guide Language: English Journal: RSC Adv Year: 2020 Document Type: Article

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Full text: Available Collection: International databases Database: MEDLINE Type of study: Clinical Practice Guide Language: English Journal: RSC Adv Year: 2020 Document Type: Article