Screening of potent STAT3-SH2 domain inhibitors from JAK/STAT compound library through molecular dynamics simulation
Suryaa Manoharan, Ajithkumar Balakrishnan, Hemamalini Vedagiri, Ekambaram Perumal
Topics & Concepts
ADMEChemistryDocking (animal)Molecular dynamicsStereochemistrySH2 domainBiochemistryProto-oncogene tyrosine-protein kinase SrcSignal transductionComputational chemistryIn vitroMedicineNursingSynthesis and biological activityCytokine Signaling Pathways and InteractionsComputational Drug Discovery Methods