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Article

Antiviral Activity of Metabolites from Peruvian Plants against SARS-CoV-2: An In Silico Approach

1
Vicerrectorado de Investigación, Universidad Católica de Santa María, Urb. San José s/n—Umacollo, Arequipa 04000, Peru
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Departamento de Ciencias Biológicas y Químicas, Facultad de Recursos Naturales, Universidad Católica de Temuco, Ave. Rudecindo Ortega 02950, Temuco 4780000, Chile
3
Núcleo de Investigación en Bioproductos y Materiales Avanzados (BIOMA), Facultad de Recursos Naturales, Universidad Católica de Temuco, Ave. Rudecindo Ortega 02950, Temuco 4780000, Chile
*
Authors to whom correspondence should be addressed.
Academic Editors: Maria Atanassova and Mark Brönstrup
Molecules 2021, 26(13), 3882; https://doi.org/10.3390/molecules26133882
Received: 15 May 2021 / Revised: 17 June 2021 / Accepted: 21 June 2021 / Published: 25 June 2021
(1) Background: The COVID-19 pandemic lacks treatments; for this reason, the search for potential compounds against therapeutic targets is still necessary. Bioinformatics tools have allowed the rapid in silico screening of possible new metabolite candidates from natural resources or repurposing known ones. Thus, in this work, we aimed to select phytochemical candidates from Peruvian plants with antiviral potential against three therapeutical targets of SARS-CoV-2. (2) Methods: We applied in silico technics, such as virtual screening, molecular docking, molecular dynamics simulation, and MM/GBSA estimation. (3) Results: Rutin, a compound present in Peruvian native plants, showed affinity against three targets of SARS-CoV-2. The molecular dynamics simulation demonstrated the high stability of receptor–ligand systems during the time of the simulation. Our results showed that the Mpro-Rutin system exhibited higher binding free energy than PLpro-Rutin and N-Rutin systems through MM/GBSA analysis. (4) Conclusions: Our study provides insight on natural metabolites from Peruvian plants with therapeutical potential. We found Rutin as a potential candidate with multiple pharmacological properties against SARS-CoV-2. View Full-Text
Keywords: in silico; natural products; Rutin; Peru; SARS-CoV-2; Bioinformatics; drug discovery in silico; natural products; Rutin; Peru; SARS-CoV-2; Bioinformatics; drug discovery
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MDPI and ACS Style

Goyzueta-Mamani, L.D.; Barazorda-Ccahuana, H.L.; Mena-Ulecia, K.; Chávez-Fumagalli, M.A. Antiviral Activity of Metabolites from Peruvian Plants against SARS-CoV-2: An In Silico Approach. Molecules 2021, 26, 3882. https://doi.org/10.3390/molecules26133882

AMA Style

Goyzueta-Mamani LD, Barazorda-Ccahuana HL, Mena-Ulecia K, Chávez-Fumagalli MA. Antiviral Activity of Metabolites from Peruvian Plants against SARS-CoV-2: An In Silico Approach. Molecules. 2021; 26(13):3882. https://doi.org/10.3390/molecules26133882

Chicago/Turabian Style

Goyzueta-Mamani, Luis D., Haruna L. Barazorda-Ccahuana, Karel Mena-Ulecia, and Miguel A. Chávez-Fumagalli. 2021. "Antiviral Activity of Metabolites from Peruvian Plants against SARS-CoV-2: An In Silico Approach" Molecules 26, no. 13: 3882. https://doi.org/10.3390/molecules26133882

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