About: Molecular docking and dynamic simulations for antiviral compounds against SARS-CoV-2: A computational study

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

About: Molecular docking and dynamic simulations for antiviral compounds against SARS-CoV-2: A computational study 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	Molecular docking and dynamic simulations for antiviral compounds against SARS-CoV-2: A computational study
Creator	Reddy, A Krupanidhi, S Peele, K Sai, A Srihansa, T Venkateswarulu, T Babu, D Chandrasai, P Indira, M John Babu, D
Source	Elsevier; Medline; PMC
abstract	The aim of this study was to develop an appropriate anti-viral drug against the SARS-CoV-2 virus. An immediately qualifying strategy would be to use existing powerful drugs from various virus treatments. The strategy in virtual screening of antiviral databases for possible therapeutic effect would be to identify promising drug molecules, as there is currently no vaccine or treatment approved against COVID-19. Targeting the main protease (pdb id: 6LU7) is gaining importance in anti-CoV drug design. In this conceptual context, an attempt has been made to suggest an in silico computational relationship between US-FDA approved drugs, plant-derived natural drugs, and Coronavirus main protease (6LU7) protein. The evaluation of results was made based on Glide (Schrödinger) dock score. Out of 62 screened compounds, the best docking scores with the targets were found for compounds: lopinavir, amodiaquine, and theaflavin digallate (TFDG). Molecular dynamic (MD) simulation study was also performed for 20 ns to confirm the stability behaviour of the main protease and inhibitor complexes. The MD simulation study validated the stability of three compounds in the protein binding pocket as potent binders.
has issue date	2020-05-11(xsd:dateTime)
bibo:doi	10.1016/j.imu.2020.100345
bibo:pmid	32395606
has license	no-cc
sha1sum (hex)	16bcf84a8bba5f5cba3e6fc34833960345c42d12
schema:url	https://doi.org/10.1016/j.imu.2020.100345
resource representing a document's title	Molecular docking and dynamic simulations for antiviral compounds against SARS-CoV-2: A computational study
has PubMed Central identifier	PMC7211761
has PubMed identifier	32395606
schema:publication	Inform Med Unlocked
resource representing a document's body	covid:16bcf84a8bba5f5cba3e6fc34833960345c42d12#body_text
is schema:about of	named entity 'simulations' named entity 'Journal' named entity 'pyMOL' named entity 'phenol' named entity 'OPLS' named entity 'Molecular docking' named entity 'antiviral' named entity 'Molecular docking' named entity 'dynamic simulations' named entity 'Theaflavin digallate' named entity 'HIV' named entity 'H41' named entity 'protease' named entity 'pharmacological properties' named entity 'GLY' named entity 'SARS-CoV-2' named entity 'genome' named entity 'viruses' named entity 'theaflavin' named entity 'protease' named entity 'protease' named entity 'binding affinity' named entity 'Glu' named entity 'COVID' named entity 'Coronavirus' named entity 'antiviral agent' named entity 'hydrogen' named entity 'viral protein' named entity 'Lopinavir' named entity 'viruses' named entity 'lopinavir' named entity 'water model' named entity 'immunocompromised patients' named entity 'coronavirus' named entity 'genome' named entity 'RMSD' named entity 'ligand' named entity 'pi-pi stacking' named entity 'Root mean square fluctuation' named entity 'protease' named entity 'PyMOL' named entity 'RMSD' named entity 'drug discovery' named entity 'Glu' named entity 'Sarbecovirus' named entity '3D structures' named entity 'NPT' named entity 'H41' named entity 'epithelial cells' named entity 'coronavirus' named entity 'crystal structure' named entity 'PubMed' named entity 'Receptor' named entity 'ligand' named entity 'antiviral drugs' named entity 'SARS-CoV' named entity 'COVID' named entity 'ligand' named entity 'protease' named entity 'SARS-CoV-2' named entity 'gene expression' named entity 'active site' named entity 'RMSD' named entity 'lopinavir' named entity 'GLN' named entity 'TIP3P' named entity 'X-ray diffraction' named entity 'protein' named entity 'drug discovery' named entity 'antiviral' named entity '2019-nCoV' named entity 'US FDA'

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