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Isolation and In Silico Anti-SARS-CoV-2 Papain-Like Protease Potentialities of Two Rare 2-Phenoxychromone Derivatives from Artemisia spp.
Suleimen, Yerlan M; Jose, Rani A; Suleimen, Raigul N; Arenz, Christoph; Ishmuratova, Margarita; Toppet, Suzanne; Dehaen, Wim; Alsfouk, Aisha A; Elkaeed, Eslam B; Eissa, Ibrahim H; Metwaly, Ahmed M.
  • Suleimen YM; The International Centre for Interdisciplinary Solutions on Antibiotics and Secondary Metabolites, Republican Collection of Microorganisms, Nur-Sultan 010000, Kazakhstan.
  • Jose RA; The Laboratory of Engineering Profile of NMR Spectroscopy, Sh. Ualikhanov Kokshetau University, Kokshetau 020000, Kazakhstan.
  • Suleimen RN; Molecular Design & Synthesis, Department of Chemistry, Catholic University of Leuven, B-3001 Heverlee, Belgium.
  • Arenz C; Department of Natural Science, Faculty of Technical Physics, L.N. Gumilyov Eurasian National University, Nur-Sultan 010010, Kazakhstan.
  • Ishmuratova M; Institut für Chemie der Humboldt, Universität zu Berlin, D-12489 Berlin, Germany.
  • Toppet S; Department of Botany, E.A. Buketov Karaganda University, Karaganda 100024, Kazakhstan.
  • Dehaen W; Molecular Design & Synthesis, Department of Chemistry, Catholic University of Leuven, B-3001 Heverlee, Belgium.
  • Alsfouk AA; Molecular Design & Synthesis, Department of Chemistry, Catholic University of Leuven, B-3001 Heverlee, Belgium.
  • Elkaeed EB; Department of Pharmaceutical Sciences, College of Pharmacy, Princess Nourah Bint Abdulrahman University, P.O. Box 84428, Riyadh 11671, Saudi Arabia.
  • Eissa IH; Department of Pharmaceutical Sciences, College of Pharmacy, AlMaarefa University, Ad Diriyah, Riyadh 13713, Saudi Arabia.
  • Metwaly AM; Pharmaceutical Medicinal Chemistry & Drug Design Department, Faculty of Pharmacy (Boys), Al-Azhar University, Cairo 11884, Egypt.
Molecules ; 27(4)2022 Feb 11.
Article in English | MEDLINE | ID: covidwho-1686903
ABSTRACT
Two rare 2-phenoxychromone derivatives, 6-demethoxy-4`-O-capillarsine (1) and tenuflorin C (2), were isolated from the areal parts of Artemisia commutata and A. glauca, respectively, for the first time. Being rare in nature, the inhibition potentialities of 1 and 2 against SARS-CoV-2 was investigated using multistage in silico techniques. At first, molecular similarity and fingerprint studies were conducted for 1 and 2 against co-crystallized ligands of eight different COVID-19 enzymes. The carried-out studies indicated the similarity of 1 and 2 with TTT, the co-crystallized ligand of COVID-19 Papain-Like Protease (PLP), (PDB ID 3E9S). Therefore, molecular docking studies of 1 and 2 against the PLP were carried out and revealed correct binding inside the active site exhibiting binding energies of -18.86 and -18.37 Kcal/mol, respectively. Further, in silico ADMET in addition to toxicity evaluation of 1 and 2 against seven models indicated the general safety and the likeness of 1 and 2 to be drugs. Lastly, to authenticate the binding and to investigate the thermodynamic characters, molecular dynamics (MD) simulation studies were conducted on 1 and PLP.
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Full text: Available Collection: International databases Database: MEDLINE Main subject: Protease Inhibitors / Chromones / Artemisia / Coronavirus Papain-Like Proteases / SARS-CoV-2 / COVID-19 Type of study: Experimental Studies Topics: Traditional medicine Limits: Humans Language: English Journal subject: Biology Year: 2022 Document Type: Article Affiliation country: Molecules27041216

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Full text: Available Collection: International databases Database: MEDLINE Main subject: Protease Inhibitors / Chromones / Artemisia / Coronavirus Papain-Like Proteases / SARS-CoV-2 / COVID-19 Type of study: Experimental Studies Topics: Traditional medicine Limits: Humans Language: English Journal subject: Biology Year: 2022 Document Type: Article Affiliation country: Molecules27041216