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
Küçük Resim Yok
Tarih
2011
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
BENTHAM SCIENCE PUBL LTD
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
The 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.
Açıklama
Anahtar Kelimeler
Electron-topological method, HIV-1, piperidin derivatives, structure-activity relationships
Kaynak
CURRENT HIV RESEARCH
WoS Q Değeri
Q3
Scopus Q Değeri
Q3
Cilt
9
Sayı
5
