CovidV2, new, Analysis, bibRecord, 000747

Exploration of structural and physicochemical requirements and search of virtual hits for aminopeptidase N inhibitors

Identifieur interne : 000747 ( new/Analysis ); précédent : 000746; suivant : 000748

Exploration 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.

RBID : ISTEX:C1CE20E6432CC47C5327756143AAF60466E1E3EA

English descriptors

KwdEn :
- Aminopeptidase N, Bayesian modeling, Molecular docking, Pharmacophore mapping, Recursive partitioning, Virtual hits.

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:

DOI: 10.1007/s11030-013-9422-5

Affiliations:

Inde

Links to Exploration step

ISTEX:C1CE20E6432CC47C5327756143AAF60466E1E3EA

Le document en format XML

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Exploration of structural and physicochemical requirements and search of virtual hits for aminopeptidase N inhibitors

Exploration of structural and physicochemical requirements and search of virtual hits for aminopeptidase N inhibitors

Source :

English descriptors

Abstract

Links toward previous steps (curation, corpus...)

Links to Exploration step

Le document en format XML

Pour manipuler ce document sous Unix (Dilib)

Pour mettre un lien sur cette page dans le réseau Wicri

	Serveur d'exploration Covid (26 mars)
	Attention, ce site est en cours de développement ! Attention, site généré par des moyens informatiques à partir de corpus bruts. Les informations ne sont donc pas validées.