Investigation of substituent effect of 1-(3,3-diphenylpropyl)-piperidinyl phenylacetamides on CCR5 binding affinity using QSAR and virtual screening techniques

Afantitis, A; Melagraki, G; Sarimveis, H; Koutentis, PA; Markopoulos, J; Igglessi-Markopoulou, O

dc.contributor.author	Afantitis, A	en
dc.contributor.author	Melagraki, G	en
dc.contributor.author	Sarimveis, H	en
dc.contributor.author	Koutentis, PA	en
dc.contributor.author	Markopoulos, J	en
dc.contributor.author	Igglessi-Markopoulou, O	en
dc.date.accessioned	2014-03-01T01:24:32Z
dc.date.available	2014-03-01T01:24:32Z
dc.date.issued	2006	en
dc.identifier.issn	0920-654X	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/17316
dc.subject	Binding affinity	en
dc.subject	CCR5	en
dc.subject	QSAR	en
dc.subject	Virtual screening	en
dc.subject.classification	Biochemistry & Molecular Biology	en
dc.subject.classification	Biophysics	en
dc.subject.classification	Computer Science, Interdisciplinary Applications	en
dc.subject.other	1 (3,3 diphenylpropyl)piperidinylphenylacetamide derivative	en
dc.subject.other	1 [1 (3,3 diphenylpropyl)piperidin 4 yl] 2 hydroxy 1 isobutyl 3 [5 (methylsulfonyl)pyrazin 2 yl]guanidine	en
dc.subject.other	1 [1 [3 (9h carbazol 9 yl) propyl]piperidin 4 yl] 2 hydroxy 1 isobutyl 3 [5 (methylsulfonyl)pyrazin 2 yl]guanidine	en
dc.subject.other	acetanilide derivative	en
dc.subject.other	chemokine receptor CCR5	en
dc.subject.other	guanidine derivative	en
dc.subject.other	n [ 1 (3,3 diphenylpropyl)piperidin 4 yl] n methyl 2 [4 (methylsulfonyl) phenyl]acetamide	en
dc.subject.other	n [1 (3,3 diphenylpropyl)piperidin 4 yl] n methyl 2 [4 (methylsulfonyl)phenyl]acetamide	en
dc.subject.other	unclassified drug	en
dc.subject.other	accuracy	en
dc.subject.other	article	en
dc.subject.other	computer program	en
dc.subject.other	conformational transition	en
dc.subject.other	cost effectiveness analysis	en
dc.subject.other	drug protein binding	en
dc.subject.other	mathematical analysis	en
dc.subject.other	methodology	en
dc.subject.other	molecular model	en
dc.subject.other	multiple linear regression analysis	en
dc.subject.other	predictive validity	en
dc.subject.other	priority journal	en
dc.subject.other	protein function	en
dc.subject.other	protein structure	en
dc.subject.other	quantitative structure activity relation	en
dc.subject.other	receptor affinity	en
dc.subject.other	screening test	en
dc.subject.other	statistical significance	en
dc.subject.other	virtual reality	en
dc.subject.other	Algorithms	en
dc.subject.other	Amides	en
dc.subject.other	Benzeneacetamides	en
dc.subject.other	Binding, Competitive	en
dc.subject.other	Drug Design	en
dc.subject.other	Guanidines	en
dc.subject.other	Linear Models	en
dc.subject.other	Models, Molecular	en
dc.subject.other	Molecular Structure	en
dc.subject.other	Piperidines	en
dc.subject.other	Quantitative Structure-Activity Relationship	en
dc.subject.other	Receptors, CCR5	en
dc.title	Investigation of substituent effect of 1-(3,3-diphenylpropyl)-piperidinyl phenylacetamides on CCR5 binding affinity using QSAR and virtual screening techniques	en
heal.type	journalArticle	en
heal.identifier.primary	10.1007/s10822-006-9038-2	en
heal.identifier.secondary	http://dx.doi.org/10.1007/s10822-006-9038-2	en
heal.language	English	en
heal.publicationDate	2006	en
heal.abstract	A linear quantitative-structure activity relationship model is developed in this work using Multiple Linear Regression Analysis as applied to a series of 51 1-(3,3-diphenylpropyl)-piperidinyl phenylacetamides derivatives with CCR5 binding affinity. For the selection of the best variables the Elimination Selection-Stepwise Regression Method (ES-SWR) is utilized. The predictive ability of the model is evaluated against a set of 13 compounds. Based on the produced QSAR model and an analysis on the domain of its applicability, the effects of various structural modifications on biological activity are investigated. The study leads to a number of guanidine derivatives with significantly improved predicted activities. © Springer Science+Business Media, Inc. 2006.	en
heal.publisher	SPRINGER	en
heal.journalName	Journal of Computer-Aided Molecular Design	en
dc.identifier.doi	10.1007/s10822-006-9038-2	en
dc.identifier.isi	ISI:000238342700002	en
dc.identifier.volume	20	en
dc.identifier.issue	2	en
dc.identifier.spage	83	en
dc.identifier.epage	95	en