Linked Life Data

11356116

Source:http://linkedlifedata.com/resource/pubmed/id/11356116

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
11
pubmed:dateCreated
2001-5-17
pubmed:abstractText
An integrated QSAR/molecular modeling study is carried out on a series of baclofen analogues with the aim of addressing the role of their aromatic moiety in GABA(B) receptor binding and activation. The strong correlation found between electronic descriptors (HOMO and LUMO orbital energies) and the biological activity expressed as receptor binding is discussed also on the basis of available experimental mutagenesis data and of the results obtained from homology modeling of GABA(B) receptor. In particular, it can be inferred from the QSAR analysis that the ability of being involved in aromatic-aromatic pi interaction is the distinctive feature of the p-chlorophenyl moiety of baclofen. This conclusion is confirmed by homology modeling and docking studies which indicate that the p-chlorophenyl moiety of baclofen is disposed into a pocket formed by Tyr366 and Tyr395. These results are discussed in terms of mechanism of GABA(B) activation promoted by baclofen or GABA.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
May
pubmed:issn
0022-2623
pubmed:author
pubmed:issnType
Print
pubmed:day
24
pubmed:volume
44
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
1827-32
pubmed:meshHeading
pubmed:year
2001
pubmed:articleTitle
QSAR and molecular modeling studies of baclofen analogues as GABA(B) agonists. Insights into the role of the aromatic moiety in GABA(B) binding and activation.
pubmed:affiliation
Dipartimento di Chimica e Tecnologia del Farmaco, Università degli Studi di Perugia, Via del Liceo 1, 06123 Perugia, Italy.
pubmed:publicationType
Journal Article