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733274.pdf (3.25 MB)

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2023-04-13

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cc-by (c) Peralta-Moreno, Maria Núria et al., 2023
Si us plau utilitzeu sempre aquest identificador per citar o enllaçar aquest document: https://hdl.handle.net/2445/199323

Autochthonous peruvian natural plants as potential SARS-CoV-2 Mpro main protease inhibitors

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Recurs relacionat

https://doi.org/10.3390/ph16040585

Resum

Over 750 million cases of COVID-19, caused by the Severe Acute Respiratory Syndrome Corona-Virus 2 (SARS-CoV-2), have been reported since the onset of the global outbreak. The need for effective treatments has spurred intensive research for therapeutic agents based on pharmaceutical repositioning or natural products. In light of prior studies asserting the bioactivity of natural compounds of the autochthonous Peruvian flora, the present study focuses on the identification SARS-CoV-2 Mpro main protease dimer inhibitors. To this end, a target-based virtual screening was performed over a representative set of Peruvian flora-derived natural compounds. The best poses obtained from the ensemble molecular docking process were selected. These structures were subjected to extensive molecular dynamics steps for the computation of binding free energies along the trajectory and evaluation of the stability of the complexes. The compounds exhibiting the best free energy behaviors were selected for in vitro testing, confirming the inhibitory activity of Hyperoside against Mpro, with a Ki value lower than 20 µM, presumably through allosteric modulation

Matèries

SARS-CoV-2, Dinàmica molecular, Disseny de medicaments

Matèries (anglès)

SARS-CoV-2, Molecular dynamics, Drug design

Citació

Col·leccions

Articles publicats en revistes (Ciència dels Materials i Química Física)
Articles publicats en revistes (Institut de Química Teòrica i Computacional (IQTCUB))

Citació

PERALTA MORENO, María Nuria, et al. Autochthonous peruvian natural plants as potential SARS-CoV-2 Mpro main protease inhibitors. Pharmaceuticals. 2023. Vol. 16, num. 4, pags. 1-20. ISSN 1424-8247. [consulted: 8 of August of 2026]. Available at: https://hdl.handle.net/2445/199323

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