Pharmacophore modeling and in silico toxicity assessment of potential anticancer agents from African medicinal plants.

ABSTRACT: Molecular modeling has been employed in the search for lead compounds of chemotherapy to fight cancer. In this study, pharmacophore models have been generated and validated for use in virtual screening protocols for eight known anticancer drug targets, including tyrosine kinase, protein kinase B β, cyclin-dependent kinase, protein farnesyltransferase, human protein kinase, glycogen synthase kinase, and indoleamine 2,3-dioxygenase 1. Pharmacophore models were validated through receiver operating characteristic and Güner-Henry scoring methods, indicating that several of the models generated could be useful for the identification of potential anticancer agents from natural product databases. The validated pharmacophore models were used as three-dimensional search queries for virtual screening

SUBMITTER: Ntie-Kang F 

PROVIDER: S-EPMC4938243 | biostudies-literature | 2016

REPOSITORIES: biostudies-literature