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Phytochemical and in silico studies for potential constituents from Centaurium spicatum as candidates against the SARS-CoV-2 main protease and RNA-dependent RNA polymerase.
Allam, Ahmed E; Abouelela, Mohamed E; Assaf, Hamdy K; Sayed, Ahmed M; Nafady, Alaa M; El-Shanawany, Mohamed A; Takano, Fumihide; Ohta, Tomihisa.
  • Allam AE; Department of Pharmacognosy, Faculty of Pharmacy, Al-Azhar University, Assiut, Egypt.
  • Abouelela ME; Department of Pharmacognosy, Faculty of Pharmacy, Al-Azhar University, Assiut, Egypt.
  • Assaf HK; Department of Pharmacognosy, Faculty of Pharmacy, Al-Azhar University, Assiut, Egypt.
  • Sayed AM; Department of Pharmacognosy, Faculty of Pharmacy, Nahda University, Beni-Suef, Egypt.
  • Nafady AM; Department of Pharmacognosy, Faculty of Pharmacy, Al-Azhar University, Assiut, Egypt.
  • El-Shanawany MA; Department of Pharmacognosy, Faculty of Pharmacy, Badr University in Cairo, Cairo, Egypt.
  • Takano F; Department of Pharmaceutical Sciences, Nihon Pharmaceutical University, Saitama, Japan.
  • Ohta T; Pharmacognosy and Chemistry of Natural Products, School of Pharmaceutical Sciences, Kanazawa University, Kanazawa, Japan.
Nat Prod Res ; : 1-8, 2021 Dec 27.
Article in English | MEDLINE | ID: covidwho-1585376
ABSTRACT
In the present study, a new secoiridoid glycoside lisianthoside II 1, along with seven known compounds 2-8, were isolated from Centaurium spicatum L. In-silico molecular docking and molecular dynamic simulation against SARS-CoV-2 Main protease (Mpro) and RNA-dependent RNA polymerase (RdRp) were conducted. The affinity docking scores revealed that 8 is the best bound ligand to Mpro active site with binding energy of -14.9877 kcal/mol (RSMD = 1.16 Å), while 6 was the highest against RdRp (-16.9572 kcal/mol, RMSD = 1.01 Å). Moreover, the molecular dynamic simulation revealed that 8 with a (ΔG) of -7.9 kcal/mol (RMSD value of 2.6 Å) and 6 (RMSD value of 1.6 Å) and binding free energy (ΔG) of -7.1 kcal/mol achieved the highest stability over 50 ns of MDS inside the Mpro and RdRp enzyme's active site, respectively. Hence, the isolated compounds could be a good lead for development of new leads targeting COVID-19.
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Full text: Available Collection: International databases Database: MEDLINE Language: English Journal: Nat Prod Res Year: 2021 Document Type: Article Affiliation country: 14786419.2021.2019732

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Full text: Available Collection: International databases Database: MEDLINE Language: English Journal: Nat Prod Res Year: 2021 Document Type: Article Affiliation country: 14786419.2021.2019732