This HTML5 document contains 43 embedded RDF statements represented using HTML+Microdata notation.

The embedded RDF content will be recognized by any processor of HTML5 Microdata.

Namespace Prefixes

PrefixIRI
dctermshttp://purl.org/dc/terms/
n12http://linked.opendata.cz/ontology/domain/vavai/
n14http://linked.opendata.cz/resource/domain/vavai/vysledek/RIV%2F61388963%3A_____%2F14%3A00427628%21RIV15-AV0-61388963/
shttp://schema.org/
skoshttp://www.w3.org/2004/02/skos/core#
n3http://linked.opendata.cz/ontology/domain/vavai/riv/
n9http://bibframe.org/vocab/
n2http://linked.opendata.cz/resource/domain/vavai/vysledek/
rdfhttp://www.w3.org/1999/02/22-rdf-syntax-ns#
n11http://linked.opendata.cz/ontology/domain/vavai/riv/klicoveSlovo/
n6http://linked.opendata.cz/ontology/domain/vavai/riv/duvernostUdaju/
xsdhhttp://www.w3.org/2001/XMLSchema#
n16http://linked.opendata.cz/ontology/domain/vavai/riv/aktivita/
n13http://linked.opendata.cz/ontology/domain/vavai/riv/jazykVysledku/
n15http://linked.opendata.cz/ontology/domain/vavai/riv/druhVysledku/
n7http://linked.opendata.cz/ontology/domain/vavai/riv/obor/
n4http://reference.data.gov.uk/id/gregorian-year/

Statements

Subject Item
n2:RIV%2F61388963%3A_____%2F14%3A00427628%21RIV15-AV0-61388963
rdf:type
n12:Vysledek skos:Concept
dcterms:description
The present study is aimed at combining two well-known pharmacophores (pyrazoline and benzoxazole nucleus) to design and synthesize a series of substituted pyrazoline-based benzoxazole derivatives. In vitro antitubercular evaluation against Mycobacterium tuberculosis H37Rv, multidrug-resistant TB (MDR-TB) and extensively drug-resistant TB (XDR-TB) strains showed that most of the target compounds displayed potent activity (MIC similar to 1.25-25 mu g/mL) where few compounds were found to be better than isoniazid against MDR-TB (MIC = 3.25 mu g/mL) and XDR-TB (MIC = 12.5 mu g/mL). Cytotoxicity assay of these active compounds in VERO cell lines displayed good selectivity index. In order to gain insights into the plausible binding motifs, the target compounds were docked into enoyl-acyl carrier protein reductase, a molecular target of isoniazid. All the docked compounds occupied the same hydrophobic binding pocket and interacted mostly by dispersion interactions. Contribution of the three pharmacophoric fragments (pyrazoline, benzoxazole and aryl ring) toward protein-ligand binding was evaluated at semi empirical quantum mechanics level. The interaction energies suggested that most of the binding was governed by the benzoxaxole moiety followed by pyrazoline and aryl rings. The present study is aimed at combining two well-known pharmacophores (pyrazoline and benzoxazole nucleus) to design and synthesize a series of substituted pyrazoline-based benzoxazole derivatives. In vitro antitubercular evaluation against Mycobacterium tuberculosis H37Rv, multidrug-resistant TB (MDR-TB) and extensively drug-resistant TB (XDR-TB) strains showed that most of the target compounds displayed potent activity (MIC similar to 1.25-25 mu g/mL) where few compounds were found to be better than isoniazid against MDR-TB (MIC = 3.25 mu g/mL) and XDR-TB (MIC = 12.5 mu g/mL). Cytotoxicity assay of these active compounds in VERO cell lines displayed good selectivity index. In order to gain insights into the plausible binding motifs, the target compounds were docked into enoyl-acyl carrier protein reductase, a molecular target of isoniazid. All the docked compounds occupied the same hydrophobic binding pocket and interacted mostly by dispersion interactions. Contribution of the three pharmacophoric fragments (pyrazoline, benzoxazole and aryl ring) toward protein-ligand binding was evaluated at semi empirical quantum mechanics level. The interaction energies suggested that most of the binding was governed by the benzoxaxole moiety followed by pyrazoline and aryl rings.
dcterms:title
Pharmacophore combination as a useful strategy to discover new antitubercular agents Pharmacophore combination as a useful strategy to discover new antitubercular agents
skos:prefLabel
Pharmacophore combination as a useful strategy to discover new antitubercular agents Pharmacophore combination as a useful strategy to discover new antitubercular agents
skos:notation
RIV/61388963:_____/14:00427628!RIV15-AV0-61388963
n3:aktivita
n16:I
n3:aktivity
I
n3:cisloPeriodika
1
n3:dodaniDat
n4:2015
n3:domaciTvurceVysledku
Brahmkshatriya, Pathik
n3:druhVysledku
n15:J
n3:duvernostUdaju
n6:S
n3:entitaPredkladatele
n14:predkladatel
n3:idSjednocenehoVysledku
36383
n3:idVysledku
RIV/61388963:_____/14:00427628
n3:jazykVysledku
n13:eng
n3:klicovaSlova
antitubercular; benzoxazole; interaction energy; molecular docking; pharmacophore; pyrazoline
n3:klicoveSlovo
n11:pyrazoline n11:molecular%20docking n11:interaction%20energy n11:pharmacophore n11:antitubercular n11:benzoxazole
n3:kodStatuVydavatele
US - Spojené státy americké
n3:kontrolniKodProRIV
[3A002C329D46]
n3:nazevZdroje
Medicinal Chemistry Research
n3:obor
n7:CC
n3:pocetDomacichTvurcuVysledku
1
n3:pocetTvurcuVysledku
4
n3:rokUplatneniVysledku
n4:2014
n3:svazekPeriodika
23
n3:tvurceVysledku
Chhabria, M. T. Rana, D. N. Brahmkshatriya, Pathik Shah, N. K.
n3:wos
000329607500033
s:issn
1054-2523
s:numberOfPages
12
n9:doi
10.1007/s00044-013-0645-x