Hologram- and Descriptor-Based QSAR Studies for a Series of Non-Azoles Derivatives Active Against<i>C. neoformans</i>

Cunha, Lara B.; Freitas, Humberto Fonseca de; Castilho, Marcelo Santos

doi:10.5935/0103-5053.20130207

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“…All validation coefficients were evaluated according to acceptable reference values 9,11,32 . Our strategy was based on many works which combine different QSAR methods in the drug design [33][34][35][36][37][38] .…”

Section: Qsar Modelsmentioning

confidence: 99%

Convergent QSAR studies on a series of NK₃receptor antagonists for schizophrenia treatment

Primi

Magalhães

Sá

et al. 2015

Journal of Enzyme Inhibition and Medicinal Chemistry

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The dopamine hypothesis states that decreased dopaminergic neurotransmission reduces schizophrenia symptoms. Neurokinin-3 receptor (NK 3 ) antagonists reduce dopamine release and have shown positive effects in pre-clinical and clinical trials. We employed 2D and 3D-QSAR analysis on a series of 40 non-peptide NK 3 antagonists. Multivariate statistical analysis, PCA and HCA, were performed to rational training/test set splitting and PLS regression was employed to construct all QSAR models. We constructed one highly predictive CoMFA model (q 2 ¼ 0.810 and r 2 ¼ 0.929) and acceptable HQSAR and CoMSIA models (HQSAR q 2 ¼ 0.644 and r 2 ¼ 0.910; CoMSIA q 2 ¼ 0.691, r 2 ¼ 0.911). The three different techniques provided convergent physicochemical results. All models indicate cyclopropane, piperidine and di-chloro-phenyl ring attached to cyclopropane ring and also the amide group attached to the piperidine ring could play an important role in ligand-receptor interactions. These findings may contribute to develop potential NK 3 receptor antagonists for schizophrenia.

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Section: Qsar Modelsmentioning

confidence: 99%

Convergent QSAR studies on a series of NK₃receptor antagonists for schizophrenia treatment

Primi

Magalhães

Sá

et al. 2015

Journal of Enzyme Inhibition and Medicinal Chemistry

View full text Add to dashboard Cite

show abstract

Hologram- and Descriptor-Based QSAR Studies for a Series of Non-Azoles Derivatives Active AgainstC. neoformans

Cited by 1 publication

References 0 publications

Convergent QSAR studies on a series of NK₃receptor antagonists for schizophrenia treatment

Convergent QSAR studies on a series of NK₃receptor antagonists for schizophrenia treatment

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Hologram- and Descriptor-Based QSAR Studies for a Series of Non-Azoles Derivatives Active AgainstC. neoformans

Cited by 1 publication

References 0 publications

Convergent QSAR studies on a series of NK3receptor antagonists for schizophrenia treatment

Convergent QSAR studies on a series of NK3receptor antagonists for schizophrenia treatment

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Convergent QSAR studies on a series of NK₃receptor antagonists for schizophrenia treatment

Convergent QSAR studies on a series of NK₃receptor antagonists for schizophrenia treatment