Cellular fingerprints: a novel approach using large-scale cancer cell line data for the identification of potential anticancer agents.
The cellular fingerprint, a novel in silico screening approach, was developed to identify new biologically active compounds in combination with structural fingerprints. To this end, high-throughput screening (HTS) data from the National Cancer Institute have been used. To validate this method, we have selected the proapoptotic, natural compound betulinic acid (BA). Because of its antiproliferative effect on a variety of cancer cell lines, the identification of novel BA analogs is of great interest. Novel analogs have been identified and validated in different apoptosis assays. In addition, the novel approach exhibited a strong correlation between structural similarity and biological activity, so that it offers enormous potential for the identification of novel biologically active compounds.
Füllbeck
Melanie
M
Institute of Physiology, Charité- Universitätsmedizin Berlin, Germany.
Dunkel
Mathias
M
Hossbach
Julia
J
Daniel
Peter T
PT
Preissner
Robert
R
D000818:Animals; D000970:Antineoplastic Agents / Q000494:pharmacology*; D017209:Apoptosis / Q000187:drug effects*; D020650:Combinatorial Chemistry Techniques / Q000379:methods*; D053938:DNA Fragmentation / Q000187:drug effects; D015195:Drug Design; D004354:Drug Screening Assays, Antitumor / Q000379:methods*; D005434:Flow Cytometry; D006801:Humans; D020128:Inhibitory Concentration 50; D019169:Jurkat Cells; D015394:Molecular Structure; D053978:Pentacyclic Triterpenes; D015398:Signal Transduction / Q000187:drug effects; D014315:Triterpenes / Q000737:chemistry / Q000494:pharmacology; D000094062:Betulinic Acid
D000970:Antineoplastic Agents; D053978:Pentacyclic Triterpenes; D014315:Triterpenes; D000094062:Betulinic Acid