Discovery of Diverse Natural Products as Inhibitors of SARS-CoV-2 M pro Protease through Virtual Screening.
Jaime Rubio-Martinez,Ana Jiménez-Alesanco,Laura Ceballos-Laita,David Ortega-Alarcon,Sonia Vega,Cristina Calvo,Cristina Benítez,Olga Abian,Adrián Velázquez-Campoy,Timothy M Thomson,Timothy M Thomson,José M. Granadino-Roldán,Patricia Gomez-Gutierrez,Juan J. Perez +13 more
TLDR
In this paper, the results of a virtual screening process aimed at identifying antiviral natural product inhibitors of the SARS-CoV-2 Mpro viral protease were reported.Abstract:
SARS-CoV-2 is a type of coronavirus responsible for the international outbreak of respiratory illness termed COVID-19 that forced the World Health Organization to declare a pandemic infectious disease situation of international concern at the beginning of 2020. The need for a swift response against COVID-19 prompted to consider different sources to identify bioactive compounds that can be used as therapeutic agents, including available drugs and natural products. Accordingly, this work reports the results of a virtual screening process aimed at identifying antiviral natural product inhibitors of the SARS-CoV-2 Mpro viral protease. For this purpose, ca. 2000 compounds of the Selleck database of Natural Compounds were the subject of an ensemble docking process targeting the Mpro protease. Molecules that showed binding to most of the protein conformations were retained for a further step that involved the computation of the binding free energy of the ligand-Mpro complex along a molecular dynamics trajectory. The compounds that showed a smooth binding free energy behavior were selected for in vitro testing. From the resulting set of compounds, five compounds exhibited an antiviral profile, and they are disclosed in the present work.read more
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Aloin A inhibits SARS CoV-2 replication by targeting its binding with ACE2 - Evidence from modeling-supported molecular dynamics simulation.
TL;DR: Sarma et al. as discussed by the authors investigated the inhibitory efficacy of aloin A against SARS CoV-2 proteases and found that it was able to inhibit RBD-ACE2 in Vero E6 cells efficiently.
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Autochthonous Peruvian Natural Plants as Potential SARS-CoV-2 Mpro Main Protease Inhibitors
M. N. Peralta-Moreno,David Ortega-Alarcon,Ana Jiménez-Alesanco,Sonia Vega,Olga Abian,Adrián Velázquez-Campoy,Timothy M. Thomson,José M. Granadino-Roldán,Claudia Machicado,Jaime Rubio-Martinez +9 more
TL;DR: In this paper , a target-based virtual screening was performed over a representative set of Peruvian flora-derived natural compounds to identify SARS-CoV-2 Mpro main protease dimer inhibitors.
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Valorization of Aloe barbadensis Miller. (Aloe vera) Processing Waste
TL;DR: This review focuses on various approaches that can be used to valorize Aloe vera waste into value-added products, such as animal and aquaculture feeds, biosorbents, biofuel and natural polymers.
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Lessons Learnt from COVID-19: Computational Strategies for Facing Present and Future Pandemics
Matteo Pavan,Stefano Moro +1 more
TL;DR: In this article , the authors provide a general overview of the COVID-19 pandemic, discussing the hallmarks in its management, from the initial attempts at drug repurposing to the commercialization of Paxlovid, the first orally available COVID19 drug.
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Genetically Encoded Detection of Biosynthetic Protease Inhibitors.
Levi Kramer,Ankur Sarkar,Tommaso A. Foderaro,Andrew L. Markley,Jessica Lee,Hannah Edstrom,Shajesh Sharma,Eden Gill,Matthew C. Taylor,Jerome M. Fox +9 more
TL;DR: In this article , a bacterial two-hybrid (B2H) system is used to detect microbially synthesized protease inhibitors and uses it to screen terpenoid pathways for inhibitory compounds.
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