About: Microbial Natural Products as Potential Inhibitors of SARS-CoV-2 Main Protease (M(pro))

Facets (new session)
Description
Metadata
Settings
- owl:sameAs
- Inference Rule:

About: Microbial Natural Products as Potential Inhibitors of SARS-CoV-2 Main Protease (M(pro)) Goto Sponge NotDistinct Permalink

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

Attributes	Values
type	Academic Article research paper schema:ScholarlyArticle
isDefinedBy	Covid-on-the-Web dataset
title	Microbial Natural Products as Potential Inhibitors of SARS-CoV-2 Main Protease (M(pro))
Creator	Abdelmohsen, Usama Alhadrami, Hani Belbahri, Lassaad El-Gendy, Ahmed Hassan, Hossam Rateb, Mostafa Sayed, Ahmed Shamikh, Yara
source	Medline; PMC; WHO
abstract	The main protease (M(pro)) of the newly emerged severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) was subjected to hyphenated pharmacophoric-based and structural-based virtual screenings using a library of microbial natural products (>24,000 compounds). Subsequent filtering of the resulted hits according to the Lipinski’s rules was applied to select only the drug-like molecules. Top-scoring hits were further filtered out depending on their ability to show constant good binding affinities towards the molecular dynamic simulation (MDS)-derived enzyme’s conformers. Final MDS experiments were performed on the ligand–protein complexes (compounds 1–12, Table S1) to verify their binding modes and calculate their binding free energy. Consequently, a final selection of six compounds (1–6) was proposed to possess high potential as anti-SARS-CoV-2 drug candidates. Our study provides insight into the role of the M(pro) structural flexibility during interactions with the possible inhibitors and sheds light on the structure-based design of anti-coronavirus disease 2019 (COVID-19) therapeutics targeting SARS-CoV-2.
has issue date	2020-06-29(xsd:dateTime)
bibo:doi	10.3390/microorganisms8070970
bibo:pmid	32610445
has license	cc-by
sha1sum (hex)	22332ce56e352738a9aeaac7951df073a36d1a2a
schema:url	https://doi.org/10.3390/microorganisms8070970
resource representing a document's title	Microbial Natural Products as Potential Inhibitors of SARS-CoV-2 Main Protease (M(pro))
has PubMed Central identifier	PMC7409236
has PubMed identifier	32610445
schema:publication	Microorganisms
resource representing a document's body	covid:22332ce56e352738a9aeaac7951df073a36d1a2a#body_text
is schema:about of	named entity 'SCORING' named entity 'OUR' named entity 'SEVERE ACUTE RESPIRATORY SYNDROME CORONAVIRUS 2' named entity 'INHIBITORS' named entity 'AFFINITIES' named entity 'DERIVED' named entity 'STRUCTURE' named entity 'MDS' named entity 'CONSTANT' named entity 'SCREENINGS' named entity 'PERFORMED' named entity 'NATURAL PRODUCTS' named entity 'INSIGHT' named entity 'structure-based design' named entity 'SARS-CoV-2' named entity 'pharmacophoric' named entity 'SARS-CoV-2' named entity 'natural products' named entity 'free energy' named entity 'severe acute respiratory syndrome coronavirus 2' named entity 'Lipinski' named entity 'Microbial' named entity 'actinomycete' named entity 'flavonoid' named entity 'receptor' named entity 'MDS' named entity 'MDS' named entity 'pharmacophore' named entity 'hydrophobic' named entity 'SARS-CoV-2' named entity 'isopropyl group' named entity 'endophytic' named entity 'H-bonds' named entity 'H-bonds' named entity 'highly conserved' named entity 'microbial' named entity 'MDS' named entity 'SARS-CoV-2' named entity 'hydrophobic' named entity 'filtration' named entity 'baicalein' named entity 'amino acid residues' named entity 'LigandScout' named entity 'active site' named entity 'potential treatments' named entity 'RMSD' named entity 'FDA' named entity 'active site' named entity 'AutoDock Vina' named entity 'MDS' named entity 'SARS' named entity 'microbial' named entity 'specialized metabolites' named entity 'actinomycete' named entity 'H-bond' named entity 'ligands' named entity '0.51' named entity 'capsid' named entity 'SARS' named entity 'active site' named entity 'CYS' named entity 'antiviral' named entity 'pharmacophore' named entity 'SARS-CoV-2' named entity 'binding energies' named entity 'Jeddah, Saudi Arabia' named entity 'SARS-CoV' named entity 'amino acid residues' named entity 'globular cluster' named entity 'Glu' named entity 'active site' named entity 'pharmacophore' named entity 'hydrophobic' named entity 'SARS-CoV'

Faceted Search & Find service v1.13.91 as of Mar 24 2020

Alternative Linked Data Documents: Sponger | ODE Content Formats:

RDF

ODATA

Microdata

About

OpenLink Virtuoso version 07.20.3229 as of Jul 10 2020, on Linux (x86_64-pc-linux-gnu), Single-Server Edition (94 GB total memory)
Data on this page belongs to its respective rights holders.
Virtuoso Faceted Browser Copyright © 2009-2025 OpenLink Software