About: Repurposing approved drugs as inhibitors of SARS-CoV-2 S-protein from molecular modeling and virtual screening

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

About: Repurposing approved drugs as inhibitors of SARS-CoV-2 S-protein from molecular modeling and virtual screening 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	Repurposing approved drugs as inhibitors of SARS-CoV-2 S-protein from molecular modeling and virtual screening
Creator	Costa, Luciano Paluch, Andrew Rocha, Gerd Vital De Oliveira, Osmair
Source	Medline; PMC
abstract	Herein, molecular modeling techniques were used with the main goal to obtain candidates from a drug database as potential targets to be used against SARS-CoV-2. This novel coronavirus, responsible by the COVID-19 outbreak since the end of 2019, became a challenge since there is not vaccine for this disease. The first step in this investigation was to solvate the isolated S-protein in water for molecular dynamics (MD) simulation, being observed a transition from “up” to “down” conformation of receptor-binding domain (RBD) of the S-protein with angle of 54.3 and 43.0 degrees, respectively. The RBD region was more exposed to the solvent and to the possible drugs due to its enhanced surface area. From the equilibrated MD structure, virtual screening by docking calculations were performed using a library contained 9091 FDA approved drugs. Among them, 24 best-scored ligands (14 traditional herbal isolate and 10 approved drugs) with the binding energy below –8.1 kcal/mol were selected as potential candidates to inhibit the SARS-CoV-2 S-protein, preventing the human cell infection and their replication. For instance, the ivermectin drug (present in our list of promise candidates) was recently used successful to control viral replication in vitro. MD simulations were performed for the three best ligands@S-protein complexes and the binding energies were calculated using the MM/PBSA approach. Overall, it is highlighted an important strategy, some key residues, and chemical groups which may be considered on clinical trials for COVID-19 outbreak.
has issue date	2020-06-02(xsd:dateTime)
bibo:doi	10.1080/07391102.2020.1772885
bibo:pmid	32448085
has license	no-cc
sha1sum (hex)	f5755a0d8201253f39f3ebaf8ca258d82d363510
schema:url	https://doi.org/10.1080/07391102.2020.1772885
resource representing a document's title	Repurposing approved drugs as inhibitors of SARS-CoV-2 S-protein from molecular modeling and virtual screening
has PubMed Central identifier	PMC7284156
has PubMed identifier	32448085
schema:publication	J Biomol Struct Dyn
resource representing a document's body	covid:f5755a0d8201253f39f3ebaf8ca258d82d363510#body_text
is schema:about of	named entity 'docking' named entity 'replication' named entity 'SARS-CoV-2' named entity 'molecular modeling' named entity 'DOCKING' named entity 'APPROVED' named entity 'INFECTION' named entity 'SELECTED' named entity 'FIRST STEP' named entity 'DRUGS' named entity '22 CONFORMATION' named entity 'TRANSITION' named entity 'CALCULATED' named entity 'TO INHIBIT' named entity 'This' named entity 'calculations' named entity 'list' named entity 'Overall' named entity 'drug' named entity 'SARS-CoV-2' named entity 'SARS-CoV-2' named entity 'chemical groups' named entity 'molecular dynamics' named entity 'solvate' named entity 'solvent' named entity 'COVID-19 outbreak' named entity 'virtual screening' named entity 'infection' named entity 'protein' named entity 'RBD' named entity 'protein' named entity 'ivermectin' named entity 'protein' named entity 'RDB' named entity 'receptor' named entity 'drug design' named entity 'high-affinity' named entity 'mutation' named entity 'Smith & Smith' named entity 'glycosylated' named entity 'pneumonia' named entity 'standard deviation' named entity 'SARS-CoV-2' named entity 'RBD' named entity 'radius of gyration' named entity 'approved drugs' named entity 'electrostatic' named entity 'novel-coronavirus' named entity 'frog' named entity 'SARS-CoV-2' named entity 'COVID-19 outbreak' named entity 'ACE2' named entity 'small molecules' named entity 'envelope protein' named entity 'ligand' named entity 'ACE2 receptor' named entity 'kcal' named entity 'protein' named entity '8.1' named entity 'protein' named entity 'headache' named entity 'SARS-CoV-2' named entity 'receptor' named entity 'approved drugs' named entity 'amino acid' named entity 'protein' named entity 'root mean square fluctuation' named entity 'binding energy' named entity 'Wrapp' named entity 'COVID' named entity 'ATB' named entity 'protein' named entity 'pandemic disease' named entity 'amino acids' named entity 'AutoDock Vina' named entity 'hydroxychloroquine' named entity 'health crisis' named entity '7.2'

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 © 2009-2024 OpenLink Software