Exploration of structural and physicochemical requirements and search of virtual hits for aminopeptidase N inhibitors
Identifieur interne : 001284 ( Main/Merge ); précédent : 001283; suivant : 001285Exploration of structural and physicochemical requirements and search of virtual hits for aminopeptidase N inhibitors
Auteurs : Amit K. Halder [Inde] ; Achintya Saha [Inde] ; Tarun Jha [Inde]Source :
- Molecular Diversity [ 1381-1991 ] ; 2013-02-01.
English descriptors
- KwdEn :
Abstract
Abstract: Aminopeptidase N (APN) inhibitors have been reported to be effective in treating of life threatening diseases including cancer. Validated ligand- and structure-based pharmacophore mapping approaches were combined with Bayesian modeling and recursive partitioning to identify structural and physicochemical requirements for highly active APN inhibitors. Based on the assumption that ligand- and structure-based pharmacophore models are complementary, the efficacy of ‘multiple pharmacophore screening’ for filtering true positive virtual hits was investigated. These multiple pharmacophore screening methods were utilized to search novel virtual hits for APN inhibition. The number of hits was refined and reduced by recursive partitioning, drug-likeliness, pharmacokinetic property prediction, and comparative molecular-docking studies. Four compounds were proposed as the potential virtual hits for APN enzyme inhibition.
Url:
- https://api.istex.fr/ark:/67375/VQC-5BTMRSJH-R/fulltext.pdf
- http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7089330
DOI: 10.1007/s11030-013-9422-5
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Links to Exploration step
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<front><div type="abstract" xml:lang="en"><p>Aminopeptidase N (APN) inhibitors have been reported to be effective in treating of life threatening diseases including cancer. Validated ligand- and structure-based pharmacophore mapping approaches were combined with Bayesian modeling and recursive partitioning to identify structural and physicochemical requirements for highly active APN inhibitors. Based on the assumption that ligand- and structure-based pharmacophore models are complementary, the efficacy of ‘multiple pharmacophore screening’ for filtering true positive virtual hits was investigated. These multiple pharmacophore screening methods were utilized to search novel virtual hits for APN inhibition. The number of hits was refined and reduced by recursive partitioning, drug-likeliness, pharmacokinetic property prediction, and comparative molecular-docking studies. Four compounds were proposed as the potential virtual hits for APN enzyme inhibition.</p>
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