Fixed‐dose combination of umeclidinium and vilanterol for patients with chronic obstructive pulmonary disease: A systematic review

Ramadan, Wijdan H; Masri, Sarah Al; Rizk, John

doi:10.1111/crj.13073

Cited by 2 publications

(2 citation statements)

References 38 publications

(56 reference statements)

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“…As an agonist of the β2-adrenoreceptor, vilanterol was approved by the FDA in 2013 for the treatment of COPD (Ramadan et al, 2019). Herein, it was predicted to bind to PLpro with a high binding affinity as it returned the best MM-GBSA score (−100.57 kcal/mol) among all the screened compounds (Table 1), exceeding the predicted binding free energy of VIR251 (−91.27 kcal/mol).…”

Section: Adrenergic Receptor Modulatorsmentioning

confidence: 97%

Repurposing Known Drugs as Covalent and Non-covalent Inhibitors of the SARS-CoV-2 Papain-Like Protease

et al. 2020

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In the absence of an approved vaccine, developing effective severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) antivirals is essential to tackle the current pandemic health crisis due to the coronavirus disease 2019 (COVID-19) spread. As any traditional drug discovery program is a time-consuming and costly process requiring more than one decade to be completed, in silico repurposing of existing drugs is the preferred way for rapidly selecting promising clinical candidates. We present a virtual screening campaign to identify covalent and non-covalent inhibitors of the SARS-CoV-2 papain-like protease (PLpro) showing potential multitarget activities (i.e., a desirable polypharmacology profile) for the COVID-19 treatment. A dataset including 688 phase III and 1,702 phase IV clinical trial drugs was downloaded from ChEMBL (version 27.1) and docked to the recently released crystal structure of PLpro in complex with a covalently bound peptide inhibitor. The obtained results were analyzed by combining protein–ligand interaction fingerprint similarities, conventional docking scores, and MM-GBSA–binding free energies and allowed the identification of some interesting candidates for further in vitro testing. To the best of our knowledge, this study represents the first attempt to repurpose drugs for a covalent inhibition of PLpro and could pave the way for new therapeutic strategies against COVID-19.

show abstract

Section: Adrenergic Receptor Modulatorsmentioning

confidence: 97%

Repurposing Known Drugs as Covalent and Non-covalent Inhibitors of the SARS-CoV-2 Papain-Like Protease

et al. 2020

View full text Add to dashboard Cite

show abstract

“…As an agonist of the β2 adrenoreceptor, vilanterol was approved by FDA in 2013 for the treatment of chronic obstructive pulmonary disease (COPD) (Ramadan et al, 2019). Herein, it was predicted to bind to PLpro with a high binding affinity as it returned the best MMGBSA score (-100.57 kcal/mol) among all the screened compounds (Table 1), exceeding the predicted binding free energy of VIR251 (-91.27 kcal/mol).…”

Section: Adrenergic Receptor Modulatorsmentioning

confidence: 99%

Repurposing Known Drugs as Covalent and Non-Covalent Inhibitors of the SARS-CoV-2 Papain-like Protease

Delre¹,

Caporuscio²,

Mangiatordi

2020

Preprint

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In the absence of an approved vaccine, developing effective SARS-CoV-2 antivirals is essential to tackle the current pandemic health crisis due to the COVID-19 spread. As any traditional drug discovery program is a time-consuming and costly process requiring more than one decade to be completed, in silico repurposing of existing drugs is the preferred way for rapidly selecting promising clinical candidates. Herein we present a virtual screening campaign to identify covalent and non-covalent inhibitors of the SARS-CoV-2 papain-like protease (PLpro) showing potential multi-target activities for the COVID-19 treatment. A dataset including 688 phase III and 1702 phase IV clinical trial drugs was downloaded from ChEMBL (version 27.1) and docked to the recently released crystal structure of PLpro in complex with a covalently bound peptide inhibitor. The obtained results were analyzed by combining protein-ligand interaction fingerprint similarities, conventional docking scores and MMGBSA binding free energies and allowed the identification of some interesting candidates for further in-vitro testing. To the best of our knowledge, this study represents the first attempt to repurpose drugs for a covalent inhibition of PLpro and could pave the way for new therapeutic strategies against COVID-19.

show abstract

Fixed‐dose combination of umeclidinium and vilanterol for patients with chronic obstructive pulmonary disease: A systematic review

Cited by 2 publications

References 38 publications

Repurposing Known Drugs as Covalent and Non-covalent Inhibitors of the SARS-CoV-2 Papain-Like Protease

Repurposing Known Drugs as Covalent and Non-covalent Inhibitors of the SARS-CoV-2 Papain-Like Protease

Repurposing Known Drugs as Covalent and Non-Covalent Inhibitors of the SARS-CoV-2 Papain-like Protease

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