About: Scaffold morphing of arbidol (umifenovir) in search of multi-targeting therapy halting the interaction of SARS-CoV-2 with ACE2 and other proteases involved in COVID-19

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About: Scaffold morphing of arbidol (umifenovir) in search of multi-targeting therapy halting the interaction of SARS-CoV-2 with ACE2 and other proteases involved in COVID-19 Goto Sponge NotDistinct Permalink

An Entity of Type : schema:ScholarlyArticle, within Data Space : covidontheweb.inria.fr associated with source document(s)

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type	Academic Article research paper schema:ScholarlyArticle
isDefinedBy	Covid-on-the-Web dataset
title	Scaffold morphing of arbidol (umifenovir) in search of multi-targeting therapy halting the interaction of SARS-CoV-2 with ACE2 and other proteases involved in COVID-19
Creator	Choudhary, Shalki Silakari, Om
source	Elsevier
abstract	The rapid emergence of a novel coronavirus, SARS-coronavirus 2 (SARS-CoV-2), originated from Wuhan, China, imposed a global health emergency. Angiotensin-converting enzyme 2 (ACE2) receptor serves as an entry point for this deadly virus while the proteases like furin, transmembrane protease serine 2 (TMPRSS2) and 3 chymotrypsin-like protease (3CLpro) are involved in the further processing and replication of SARS-CoV-2. The interaction of SP with ACE2 and these proteases results in the SARS-CoV-2 invasion and fast epidemic spread. The small molecular inhibitors are reported to limit the interaction of SP with ACE2 and other proteases. Arbidol, a membrane fusion inhibitor approved for influenza virus is currently undergoing clinical trials against COVID-19. In this context, we report some analogues of arbidol designed by scaffold morphing and structure-based designing approaches with a superior therapeutic profile. The representative compounds A_BR4, A_BR9, A_BR18, A_BR22 and A_BR28 restricted the interaction of SARS-CoV-2 SP with ACE2 and host proteases furin and TMPRSS2. For 3CLPro, Compounds A_BR5, A_BR6, A_BR9 and A_BR18 exhibited high binding affinity, docking score and key residue interactions. Overall, A_BR18 and A_BR28 demonstrated multi-targeting potential against all the targets. Among these top-scoring molecules A_BR9, A_BR18, A_BR22 and A_BR28 were predicted to confer favorable ADME properties.
has issue date	2020-08-29(xsd:dateTime)
bibo:doi	10.1016/j.virusres.2020.198146
has license	els-covid
sha1sum (hex)	cd992e52b10e521d8e25619f054b68a2e3f36f64
schema:url	https://doi.org/10.1016/j.virusres.2020.198146
resource representing a document's title	Scaffold morphing of arbidol (umifenovir) in search of multi-targeting therapy halting the interaction of SARS-CoV-2 with ACE2 and other proteases involved in COVID-19
resource representing a document's body	covid:cd992e52b10e521d8e25619f054b68a2e3f36f64#body_text
is schema:about of	named entity 'COVID-19' named entity 'umifenovir' named entity 'interaction' named entity 'Highlights' named entity 'involved' named entity 'ACE2' named entity 'SARS-CoV-2' named entity 'umifenovir' named entity 'proteases' named entity 'COVID-19' named entity 'SARS-CoV-2' named entity 'central nervous' named entity 'furin' named entity 'TMPRSS2' named entity 'arbidol' named entity 'arbidol' named entity 'coronavirus' named entity 'ligand' named entity 'web server' named entity 'molecular mechanics' named entity 'experimental validation' named entity 'furin' named entity 'ACE2 receptor' named entity 'TMPRSS2' named entity 'binding energy' named entity 'PDB' named entity 'molecule' named entity 'kcal' named entity 'ACE2' named entity 'arbidol' named entity 'low energy' named entity 'protease' named entity 'thiophenyl' named entity 'arbidol' named entity 'molecular docking' named entity 'indole' named entity 'TMPRSS2' named entity 'furin' named entity 'viruses' named entity 'molecule' named entity 'central nervous' named entity 'in-silico' named entity '0.80' named entity 'arbidol' named entity 'molecular modeling' named entity 'cellular receptors' named entity 'homology model' named entity '0.01' named entity 'protease' named entity 'PDB' named entity 'pharmacodynamic' named entity 'Schrodinger' named entity 'antiviral activity' named entity 'receptor' named entity 'TMPRSS2' named entity 'methoxy group' named entity 'spike proteins' named entity 'kcal' named entity 'MDCK' named entity 'COVID' named entity 'kcal' named entity 'solvent accessible surface area' named entity 'protease' named entity 'infection' named entity 'Spike protein' named entity 'generalized born' named entity 'kcal' named entity 'chemical structure' named entity 'indole' named entity 'epidemic' named entity 'arbidol' named entity 'kcal' named entity 'Viral protease' named entity 'arbidol' named entity 'web server' named entity 'furin' named entity 'viral RNA' named entity 'TMPRSS2' named entity 'entry process' named entity 'membrane fusion' named entity 'SARS-CoV-2' named entity 'small molecules' named entity 'proteases' named entity 'haemagglutinin'

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