MOLECULAR DOCKING AND QSAR STUDIES ON PLANT DERIVED BIOACTIVE COMPOUNDS AS POTENT INHIBITORS OF DEK ONCOPROTEIN

摘要

The. DEK. proto‐oncogene. has. been. associated. with. human. carcinogenesis‐either. as. a. fusion. with. the. CAN. nucleoporin. protein. or. wh en.transcriptionally.upregulated..DEK.is.frequently.upregulated.in.aggressive.human.tumors.such.as.glioblastoma,.melanoma.and.bladder.carcinoma..A.molecular.docking.of.nine.plants.derived.bioactive.compounds.with.the.oncoprotein.DEK.was.performed.using.ArgusLab.4.0.1.and.the.differences.in.their.binding.modes.were.investigated..QSAR.toxicity.analysis.has.been.performed.for.a.series.of.plant.derived.nine.bioactive.compounds.using.FAF. Drugs. ADME/tox. filtering.server.. Considering. the.molecular. properties. of. the. ligands,. higher. inhibitory. activity. is. associ ated. with. reduced.molecular.flexibility,.as.measured.by.lower.polar.surface.area.(TPSA),.LogP,.lower.hydrogen.bond.counts,.confirming.the.capability.of.the.bioactive