A novel QSAR model for predicting the inhibition of CXCR3 receptor by 4-N-aryl-[1,4] diazepane ureas

Afantitis, A; Melagraki, G; Sarimveis, H; Igglessi-Markopoulou, O; Kollias, G

dc.contributor.author	Afantitis, A	en
dc.contributor.author	Melagraki, G	en
dc.contributor.author	Sarimveis, H	en
dc.contributor.author	Igglessi-Markopoulou, O	en
dc.contributor.author	Kollias, G	en
dc.date.accessioned	2014-03-01T01:29:35Z
dc.date.available	2014-03-01T01:29:35Z
dc.date.issued	2009	en
dc.identifier.issn	0223-5234	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/19321
dc.subject	CXCR3	en
dc.subject	Inflammatory diseases	en
dc.subject	Molecular modeling	en
dc.subject	QSAR	en
dc.subject.classification	Chemistry, Medicinal	en
dc.subject.other	chemokine receptor antagonist	en
dc.subject.other	chemokine receptor CXCR3	en
dc.subject.other	polycyclic aromatic hydrocarbon derivative	en
dc.subject.other	urea derivative	en
dc.subject.other	article	en
dc.subject.other	data base	en
dc.subject.other	drug structure	en
dc.subject.other	evaluation	en
dc.subject.other	inhibition kinetics	en
dc.subject.other	molecular model	en
dc.subject.other	multiple linear regression analysis	en
dc.subject.other	physical chemistry	en
dc.subject.other	prediction	en
dc.subject.other	quantitative structure activity relation	en
dc.subject.other	Drug Design	en
dc.subject.other	Humans	en
dc.subject.other	Linear Models	en
dc.subject.other	Models, Molecular	en
dc.subject.other	Quantitative Structure-Activity Relationship	en
dc.subject.other	Receptors, CXCR3	en
dc.subject.other	Urea	en
dc.title	A novel QSAR model for predicting the inhibition of CXCR3 receptor by 4-N-aryl-[1,4] diazepane ureas	en
heal.type	journalArticle	en
heal.identifier.primary	10.1016/j.ejmech.2008.05.028	en
heal.identifier.secondary	http://dx.doi.org/10.1016/j.ejmech.2008.05.028	en
heal.language	English	en
heal.publicationDate	2009	en
heal.abstract	A linear quantitative structure-activity relationship (QSAR) model is presented for modeling and predicting the inhibition of CXCR3 receptor. The model was produced by using the multiple linear regression (MLR) technique on a database that consists of 32 recently discovered 4-N-aryl-[1,4] diazepane ureas. The key conclusion of this study is that (3)k, ChiInf8, ChiInf0, AtomCompTotal and ClogP affect significantly the inhibition of CXCR3 receptor by diazepane ureas. The selected physicochemical descriptors serve as a first guideline for the design of novel and potent antagonists of CXCR3. (c) 2008 Elsevier Masson SAS. All rights reserved.	en
heal.publisher	ELSEVIER FRANCE-EDITIONS SCIENTIFIQUES MEDICALES ELSEVIER	en
heal.journalName	European Journal of Medicinal Chemistry	en
dc.identifier.doi	10.1016/j.ejmech.2008.05.028	en
dc.identifier.isi	ISI:000264407800047	en
dc.identifier.volume	44	en
dc.identifier.issue	2	en
dc.identifier.spage	877	en
dc.identifier.epage	884	en