Title : Structural and functional insights on folate receptor α (FRα) by homology modeling, ligand docking and molecular dynamics.

Pub. Date : 2013 Jul

PMID : 23880302






3 Functional Relationships(s)
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1 After the selection of the best model, a folic acid molecule was docked "in silico" onto the putative binding site and its binding mode was compared with that of vintafolide, a much larger molecule designed as a chemotherapy agent targeting specifically FRalpha. Folic Acid rabaptin, RAB GTPase binding effector protein 2 Homo sapiens
2 In both cases, a 40ns molecular dynamics trajectory was calculated, providing suggestions regarding the key structural determinants driving the affinity and specificity of FRalpha for folic acid with respect to other folate homologues. Folic Acid rabaptin, RAB GTPase binding effector protein 2 Homo sapiens
3 In both cases, a 40ns molecular dynamics trajectory was calculated, providing suggestions regarding the key structural determinants driving the affinity and specificity of FRalpha for folic acid with respect to other folate homologues. Folic Acid rabaptin, RAB GTPase binding effector protein 2 Homo sapiens