About: In-silico drug repurposing and molecular dynamics puzzled out potential SARS-CoV-2 main protease inhibitors

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

About: In-silico drug repurposing and molecular dynamics puzzled out potential SARS-CoV-2 main protease inhibitors 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
has title	In-silico drug repurposing and molecular dynamics puzzled out potential SARS-CoV-2 main protease inhibitors
Creator	Ibrahim, Mahmoud Abdelrahman, Alaa Hegazy, Mohamed-Elamir
Source	Medline; PMC
abstract	Herein, the DrugBank database which contains 10,036 approved and investigational drugs was explored deeply for potential drugs that target SARS-CoV-2 main protease (M(pro)). Filtration process of the database was conducted using three levels of accuracy for molecular docking calculations. The top 35 drugs with docking scores > −11.0 kcal/mol were then subjected to 10 ns molecular dynamics (MD) simulations followed by molecular mechanics–generalized Born surface area (MM-GBSA) binding energy calculations. The results showed that DB02388 and Cobicistat (DB09065) exhibited potential binding affinities towards M(pro) over 100 ns MD simulations, with binding energy values of −49.67 and −46.60 kcal/mol, respectively. Binding energy and structural analyses demonstrated the higher stability of DB02388 over Cobicistat. The potency of DB02388 and Cobicistat is attributed to their abilities to form several hydrogen bonds with the essential amino acids inside the active site of M(pro). Compared to DB02388 and Cobicistat, Darunavir showed a much lower binding affinity of −34.83 kcal/mol. The present study highlights the potentiality of DB02388 and Cobicistat as anti-COVID-19 drugs for clinical trials. Communicated by Ramaswamy H. Sarma.
has issue date	2020-07-20(xsd:dateTime)
bibo:doi	10.1080/07391102.2020.1791958
bibo:pmid	32684114
has license	no-cc
sha1sum (hex)	7ac80c39d04ff3fe0a174fd0d2848bdd4a5a5e22
schema:url	https://doi.org/10.1080/07391102.2020.1791958
resource representing a document's title	In-silico drug repurposing and molecular dynamics puzzled out potential SARS-CoV-2 main protease inhibitors
has PubMed Central identifier	PMC7441803
has PubMed identifier	32684114
schema:publication	Journal of biomolecular structure & dynamics
resource representing a document's body	covid:7ac80c39d04ff3fe0a174fd0d2848bdd4a5a5e22#body_text
is schema:about of	named entity 'analyses' named entity 'explored' named entity 'potency' named entity 'simulations' named entity 'ACCURACY' named entity 'HIGHER' named entity 'DEEPLY' named entity 'TO FORM' named entity 'AFFINITIES' named entity 'ACTIVE SITE' named entity 'demonstrated' named entity 'Darunavir' named entity 'binding affinities' named entity 'Binding energy' named entity 'active site' named entity 'protease' named entity 'calculations' named entity 'mol' named entity 'kcal' named entity 'Cobicistat' named entity 'molecular docking' named entity 'molecular dynamics' named entity 'active site' named entity 'Cobicistat' named entity 'DrugBank' named entity 'protease' named entity 'generalized Born' named entity 'binding affinities' named entity 'COVID' named entity 'molecular dynamics' named entity 'proteases' named entity 'relaxation time' named entity 'SARS-CoV-2' named entity 'hydrogen bond' named entity 'kcal' named entity 'binding energy' named entity 'virus' named entity 'protease' named entity 'Cobicistat' named entity 'binding affinities' named entity 'electrostatic potential' named entity 'drug repurposing' named entity 'Cobicistat' named entity 'Computational Methodology' named entity 'pyrimidine' named entity 'significant difference' named entity 'binding energy' named entity '2020' named entity 'SARS-CoV-2' named entity 'transcription' named entity 'Cobicistat' named entity 'crystal structure' named entity 'Generalized Born' named entity 'clinical trials' named entity 'generalized Born' named entity 'RMSD' named entity 'Periodic boundary conditions' named entity 'HIV' named entity '4 nm' named entity 'molecular docking' named entity 'protease' named entity 'eval' named entity 'Severe Acute Respiratory Syndrome Coronavirus 2' named entity 'molecular mechanics' named entity 'GBSA' named entity 'RESP' named entity 'COVID' named entity 'kcal' named entity 'Cobicistat' named entity 'drug repurposing' named entity 'Cobicistat' named entity 'partial atomic charges' named entity 'Cobicistat' named entity 'global health' named entity 'barostat' named entity 'protease' named entity 'peptidomimetic' named entity 'kcal' named entity 'binding affinities'

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