About: Structure-based virtual screening of phytochemicals and repurposing of FDA approved antiviral drugs unravels lead molecules as potential inhibitors of coronavirus 3C-like protease enzyme

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About: Structure-based virtual screening of phytochemicals and repurposing of FDA approved antiviral drugs unravels lead molecules as potential inhibitors of coronavirus 3C-like protease enzyme Goto Sponge NotDistinct Permalink

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

Attributes	Values
type	Academic Article research paper schema:ScholarlyArticle
isDefinedBy	Covid-on-the-Web dataset
has title	Structure-based virtual screening of phytochemicals and repurposing of FDA approved antiviral drugs unravels lead molecules as potential inhibitors of coronavirus 3C-like protease enzyme
Creator	Ali, Mohammad Lee, J Al-Anazi, Al-Anazi, Mashay Farah, Mohammad Gurung, Arun Khalid, Mashay Lee, Joongku Ajmal, M Al-Anazi, K Farah, M Gurung, Bahadur
Source	Elsevier; Medline; PMC
abstract	Coronaviruses are enveloped positive-strand RNA viruses belonging to family Coronaviridae and order Nidovirales which cause infections in birds and mammals. Among the human coronaviruses, highly pathogenic ones are Severe Acute Respiratory Syndrome coronavirus (SARS-CoV) and the Middle East Respiratory Syndrome coronavirus (MERS-CoV) which have been implicated in severe respiratory syndrome in humans. There are no approved antiviral drugs or vaccines for the treatment of human CoV infection to date. The recent outbreak of new coronavirus pandemic, coronavirus disease 2019 (COVID-19) has caused a high mortality rate and infections around the world which necessitates the need for the discovery of novel anti-coronaviral drugs. Among the coronaviruses proteins, 3C-like protease (3CL(pro)) is an important drug target against coronaviral infection as the auto-cleavage process catalysed by the enzyme is crucial for viral maturation and replication. The present work is aimed at the identification of suitable lead molecules for the inhibition of 3CL(pro) enzyme via a computational screening of the Food and Drug Administration (FDA) approved antiviral drugs and phytochemicals. Based on binding energies and molecular interaction studies, we shortlisted five lead molecules (both FDA approved drugs and phytochemicals) for each enzyme targets (SARS-CoV-2 3CL(pro), SARS-CoV 3CL(pro) and MERS-CoV 3CL(pro)). The lead molecules showed higher binding affinity compared to the standard inhibitors and exhibited favourable hydrophobic interactions and a good number of hydrogen bonds with their respective targets. A few promising leads with dual inhibition potential were identified among FDA approved antiviral drugs which include DB13879 (Glecaprevir), DB09102 (Daclatasvir), molecule DB09297 (Paritaprevir) and DB01072 (Atazanavir). Among the phytochemicals, 11646359 (Vincapusine), 120716 (Alloyohimbine) and 10308017 (Gummadiol) showed triple inhibition potential against all the three targets and 102004710 (18-Hydroxy-3-epi-alpha-yohimbine) exhibited dual inhibition potential. Hence, the proposed lead molecules from our findings can be further investigated through in vitro and in vivo studies to develop into potential drug candidates against human coronaviral infections.
has issue date	2020-07-17(xsd:dateTime)
bibo:doi	10.1016/j.jksus.2020.07.007
bibo:pmid	32837113
has license	no-cc
sha1sum (hex)	c0adc9ed820ceabcfddaffc88a72297fba5d493c
schema:url	https://doi.org/10.1016/j.jksus.2020.07.007
resource representing a document's title	Structure-based virtual screening of phytochemicals and repurposing of FDA approved antiviral drugs unravels lead molecules as potential inhibitors of coronavirus 3C-like protease enzyme
has PubMed Central identifier	PMC7366079
has PubMed identifier	32837113
schema:publication	J King Saud Univ Sci
resource representing a document's body	covid:c0adc9ed820ceabcfddaffc88a72297fba5d493c#body_text
is schema:about of	named entity 'viruses' named entity 'infections' named entity 'FDA' named entity 'repurposing' named entity 'FDA' named entity 'enzyme' named entity 'FDA' named entity 'FAMILY CORONAVIRIDAE' named entity 'CAUSE' named entity 'human coronaviruses' named entity 'mammals' named entity 'phytochemicals' named entity 'virtual screening' named entity 'lead' named entity 'antiviral drugs' named entity 'Coronaviridae' named entity 'Coronaviruses' named entity 'mammals' named entity 'Middle East Respiratory Syndrome coronavirus' named entity '3C-like protease' named entity 'coronavirus' named entity 'phytochemicals' named entity 'FDA' named entity 'phytochemicals' named entity 'coronavirus' named entity 'phytochemicals' named entity 'enzyme Structure' named entity 'FDA' named entity 'International Committee on Taxonomy of Viruses' named entity 'host cell' named entity 'SARS-CoV' named entity 'structural domains' named entity 'SARS-CoV-2' named entity 'genome' named entity 'infection' named entity 'SARS-CoV' named entity 'nsp' named entity 'gene products' named entity 'cysteine proteases' named entity 'protein data bank' named entity 'ORFs' named entity 'coronaviruses' named entity 'FDA' named entity 'tumorigenic' named entity 'hydrophobic interactions' named entity 'computational screening' named entity 'isomeric forms' named entity 'FDA' named entity 'molecular docking' named entity 'antiviral drugs' named entity 'Daclatasvir' named entity 'enzymatic activities' named entity '3C-like protease' named entity 'SARS' named entity 'Anadón' named entity 'phytochemicals' named entity 'Coronaviruses' named entity 'Glecaprevir' named entity 'genome' named entity 'coronavirus infections' named entity 'binding affinities' named entity 'open reading frames' named entity 'enzyme' named entity 'toxicity' named entity 'SARS-CoV-2' named entity 'enzyme' named entity 'non-mutagenic' named entity 'Severe Acute Respiratory Syndrome coronavirus' named entity 'HKU1' named entity 'TPSA'

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