In silico target fishing for rationalized ligand discovery exemplified on constituents of Ruta graveolens.

ABSTRACT: The identification of targets whose interaction is likely to result in the successful treatment of a disease is of growing interest for natural product scientists. In the current study we performed an exemplary application of a virtual parallel screening approach to identify potential targets for 16 secondary metabolites isolated and identified from the aerial parts of the medicinal plant RUTA GRAVEOLENS L. Low energy conformers of the isolated constituents were simultaneously screened against a set of 2208 pharmacophore models generated in-house for the IN SILICO prediction of putative biological targets, i. e., target fishing. Based on the predicted ligand-target interactions, we focused on three biological targets, namely acetylcholinesterase (AChE), the human rhinovirus (HRV) coat prot

SUBMITTER: Rollinger JM 

PROVIDER: S-EPMC3525952 | biostudies-literature | 2009 Feb

REPOSITORIES: biostudies-literature