Investigation of Structure-Activity Relationship Between Chemical Structure and CCR5 Anti HIV-1 Activity in a Class of 1-[N-(Methyl)-N- (Phenylsulfonyl) Amino]-2-(Phenyl)-4-[4-(Substituted)Piperidin-1-yl]Butane Derivatives: The Electronic-Topological Approach

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dc.contributor.authorSaracoglu, Murat
dc.contributor.authorKandemirli, Sedat Giray
dc.contributor.authorBasaran, Murat Alper
dc.contributor.authorSayiner, Hakan
dc.contributor.authorKandemirli, Fatma
dc.date.accessioned2019-08-01T13:38:39Z
dc.date.available2019-08-01T13:38:39Z
dc.date.issued2011
dc.departmentNiğde ÖHÜ
dc.description.abstractThe relationship between chemical structure and CCR5 anti HIV-1 activity was investigated in the series of 1-[N-(Methyl)-N-(phenylsulfonyl)amino]-2-(phenyl)-4-[4-(substituted) piperidin-1-yl]butanes derivatives including 114 molecules by using the Electron-Topological Method (ETM). In the frameworks of this approach, its input data were taken as the results of conformational and quantum-mechanical calculations. Conformational analysis and quantum-chemical calculations were carried out for each molecule. Then molecular fragments being specific for active molecules and non-active molecules were revealed by using ETM. The result of testing showed the high ability of ETM in predicting the activity and inactivity investigated series. In order to classify and to develop a model for those molecules, cluster and discriminant analyses are conducted. First, cluster analysis is implemented in order to classify similar molecules into the groups. Then, discriminant analysis is used to construct models including descriptors. By doing so, two obtained discriminant functions segregate those molecules into three different groups by using the descriptors called E-HOMO, Dipole Moment and SEZPE.
dc.identifier.doi10.2174/157016211797635964
dc.identifier.endpage312
dc.identifier.issn1570-162X
dc.identifier.issue5
dc.identifier.pmid21916841
dc.identifier.scopus2-s2.0-80053991103
dc.identifier.scopusqualityQ3
dc.identifier.startpage300
dc.identifier.urihttps://dx.doi.org/10.2174/157016211797635964
dc.identifier.urihttps://hdl.handle.net/11480/4707
dc.identifier.volume9
dc.identifier.wosWOS:000299672100004
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.institutionauthor[0-Belirlenecek]
dc.language.isoen
dc.publisherBENTHAM SCIENCE PUBL LTD
dc.relation.ispartofCURRENT HIV RESEARCH
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectElectron-topological method
dc.subjectHIV-1
dc.subjectpiperidin derivatives
dc.subjectstructure-activity relationships
dc.titleInvestigation of Structure-Activity Relationship Between Chemical Structure and CCR5 Anti HIV-1 Activity in a Class of 1-[N-(Methyl)-N- (Phenylsulfonyl) Amino]-2-(Phenyl)-4-[4-(Substituted)Piperidin-1-yl]Butane Derivatives: The Electronic-Topological Approach
dc.typeArticle

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