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Computational and experimental insights on the interaction of artemisinin, dihydroartemisinin and chloroquine with SARS-CoV-2 spike protein receptor-binding domain (RBD).
Ribaudo, Giovanni; Coghi, Paolo; Yang, Li Jun; Ng, Jerome P L; Mastinu, Andrea; Memo, Maurizio; Wong, Vincent Kam Wai; Gianoncelli, Alessandra.
  • Ribaudo G; Department of Molecular and Translational Medicine, University of Brescia, Brescia, Italy.
  • Coghi P; School of Pharmacy, Macau University of Science and Technology, Taipa, Macau, China.
  • Yang LJ; State Key Laboratory of Quality Research in Chinese Medicine, Macau University of Science and Technology, Taipa, Macau, China.
  • Ng JPL; Neher's Biophysics Laboratory for Innovative Drug Discovery, State Key Laboratory of Quality Research in Chinese Medicine, Macau University of Science and Technology, Taipa, Macau, China.
  • Mastinu A; Neher's Biophysics Laboratory for Innovative Drug Discovery, State Key Laboratory of Quality Research in Chinese Medicine, Macau University of Science and Technology, Taipa, Macau, China.
  • Memo M; Department of Molecular and Translational Medicine, University of Brescia, Brescia, Italy.
  • Wong VKW; Department of Molecular and Translational Medicine, University of Brescia, Brescia, Italy.
  • Gianoncelli A; Neher's Biophysics Laboratory for Innovative Drug Discovery, State Key Laboratory of Quality Research in Chinese Medicine, Macau University of Science and Technology, Taipa, Macau, China.
Nat Prod Res ; : 1-6, 2021 May 12.
Article in English | MEDLINE | ID: covidwho-1225565
Semantic information from SemMedBD (by NLM)
1. Pharmaceutical Preparations TREATS COVID-19
Subject
Pharmaceutical Preparations
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TREATS
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COVID-19
2. chloroquine compared_with Artemisinins
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chloroquine
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compared_with
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Artemisinins
3. chloroquine higher_than Artemisinins
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chloroquine
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higher_than
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4. Pharmaceutical Preparations TREATS COVID-19
Subject
Pharmaceutical Preparations
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TREATS
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COVID-19
5. chloroquine compared_with Artemisinins
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chloroquine
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compared_with
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Artemisinins
6. chloroquine higher_than Artemisinins
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chloroquine
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higher_than
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Artemisinins
ABSTRACT
The mechanism of host cell invasion of severe acute respiratory syndrome coronavirus-2 SARS-CoV-2 is connected with the interaction of spike protein (S) with angiotensin-converting enzyme 2 (ACE2) through receptor-binding domain (RBD). Small molecules targeting this assembly are being investigated as drug candidates to contrast SARS-CoV-2. In this context, chloroquine, an antimalarial agent proposed as a repurposed drug to treat coronavirus disease-19 (COVID-19), was hypothesized to bind RBD among its other mechanisms. Similarly, artemisinin and its derivatives are being studied as potential antiviral agents. In this work, we investigated the interaction of artemisinin, its metabolite dihydroartemisinin and chloroquine with RBD by means of computational tools and in vitro. Docking studies showed that the compounds interfere with the same region of the protein and molecular dynamics (MD) simulations demonstrated the stability of the predicted complexes. Bio-layer interferometry showed that chloroquine dose-dependently binds RBD (KD = 35.9 µM) more efficiently than artemisinins.
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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: 14786419.2021.1925894

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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: 14786419.2021.1925894