Benchmarked molecular docking integrated molecular dynamics stability analysis for prediction of SARS-CoV-2 papain-like protease inhibition by olive secoiridoids

OBJECTIVES: We performed a virtual screening of olive secoiridoids of the OliveNet(TM) library to predict SARS-CoV-2 PLpro inhibition. Benchmarked molecular docking protocol that evaluated the performance of two docking programs was applied to execute virtual screening. Molecular dynamics stability...

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Detalles Bibliográficos
Autores principales: Thangavel, Neelaveni, Albratty, Mohammed
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Author(s). Published by Elsevier B.V. on behalf of King Saud University. 2023
Materias:
Original Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9617799/
https://www.ncbi.nlm.nih.gov/pubmed/36338939
http://dx.doi.org/10.1016/j.jksus.2022.102402

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9617799/
https://www.ncbi.nlm.nih.gov/pubmed/36338939
http://dx.doi.org/10.1016/j.jksus.2022.102402

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