About: Homology modeling and virtual screening for antagonists of protease from yellow head virus

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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	Homology modeling and virtual screening for antagonists of protease from yellow head virus
Creator	Hirono, Ikuo Kondo, Hidehiro Areechon, Nontawith Choowongkomon, Kiattawee Khunrae, Pongsak Rattanabunyong, Siriluk Rattanarojpong, Triwit Sawatdichaikul, Orathai Songtawee, Napat Tassnakajon, Anchalee Unajak, Sasimanas Areechon, N Choowongkomon, : Choowongkomon, K Hirono, I Khunrae, P Kondo, H Rattanabunyong, S Rattanarojpong, T Sawatdichaikul, O Songtawee, N Tassnakajon, A Unajak, S
Source	Medline; PMC
abstract	Yellow head virus (YHV) is one of the causative agents of shrimp viral disease. The prevention of YHV infection in shrimp has been developed by various methods, but it is still insufficient to protect the mass mortality in shrimp. New approaches for the antiviral drug development for viral infection have been focused on the inhibition of several potent viral enzymes, and thus the YHV protease is one of the interesting targets for developing antiviral drugs according to the pivotal roles of the enzyme in an early stage of viral propagation. In this study, a theoretical modeling of the YHV protease was constructed based on the folds of several known crystal structures of other viral proteases, and was subsequently used as a target for virtual screening—molecular docking against approximately 1364 NCI structurally diversity compounds. A complex between the protease and the hit compounds was investigated for intermolecular interactions by molecular dynamics simulations. Five best predicted compounds (NSC122819, NSC345647, NSC319990, NSC50650, and NSC5069) were tested against bacterial expressed YHV. The NSC122819 showed the best inhibitory characteristic among the candidates, while others showed more than 50 % of inhibition in the assay condition. These compounds could potentially be inhibitors for curing YHV infection. ELECTRONIC SUPPLEMENTARY MATERIAL: The online version of this article (doi:10.1007/s00894-014-2116-9) contains supplementary material, which is available to authorized users.
has issue date	2014-02-22(xsd:dateTime)
bibo:doi	10.1007/s00894-014-2116-9
bibo:pmid	24562855
has license	no-cc
sha1sum (hex)	451d679d22735e853442bcdd98e2091c7fb68680
schema:url	https://doi.org/10.1007/s00894-014-2116-9
resource representing a document's title	Homology modeling and virtual screening for antagonists of protease from yellow head virus
has PubMed Central identifier	PMC7087857
has PubMed identifier	24562855
schema:publication	J Mol Model
resource representing a document's body	covid:451d679d22735e853442bcdd98e2091c7fb68680#body_text
is schema:about of	named entity 'protease' named entity 'NCI' named entity 'shrimp' named entity 'Homology modeling' named entity 'CONDITION' named entity 'FOCUSED' named entity 'BUT' named entity 'INHIBITORS' named entity 'EARLY STAGE' named entity 'DIVERSITY' named entity 'ACCORDING' named entity 'CHARACTERISTIC' named entity 'MORE THAN 50' named entity 'VIRAL DISEASE' named entity 'INTERACTIONS' named entity 'DRUG DEVELOPMENT' named entity 'SHRIMP' named entity 'MODELING' named entity 'INSUFFICIENT' named entity 'MOLECULAR DYNAMICS SIMULATIONS' named entity 'HAVE' named entity 'ASSAY' named entity 'ANTIVIRAL DRUGS' named entity 'TARGETS' named entity 'MOLECULAR DOCKING' named entity 'INHIBITION' named entity 'BACTERIAL' named entity 'INFECTION' named entity 'ENZYME' named entity 'TESTED' named entity 'CRYSTAL' named entity '1364' named entity 'NEW' named entity 'PROTEASE' named entity 'EXPRESSED' named entity 'PROPAGATION' named entity 'APPROXIMATELY' named entity 'VIRAL' named entity 'METHODS' named entity 'STUDY' named entity 'BEST' named entity 'NCI' named entity 'THEORETICAL' named entity 'APPROACHES' named entity 'CAUSATIVE AGENTS' named entity 'INTERESTING' named entity 'COMPLEX' named entity 'VIRTUAL SCREENING' named entity 'HOMOLOGY MODELING' named entity 'PROTEASE' named entity 'YELLOW HEAD VIRUS' named entity 'VIRAL ENZYMES' named entity 'HIT' named entity 'KNOWN' named entity 'INHIBITORY' named entity 'VIRTUAL SCREENING' named entity 'STRUCTURES' named entity 'USED' named entity 'ANTIVIRAL DRUG'

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