Crystal structures of nematode (parasitic T. spiralis and free living C. elegans), compared to mammalian, thymidylate synthases (TS). Molecular docking and molecular dynamics simulations in search for nematode-specific inhibitors of TS

摘要

Graphical abstractDisplay OmittedHighlights?Trichinellosis is a serious disease in both developing and developed countries.?Crystal structures of ligand-bound and -free nematode thymidylate synthase (TS).?Molecular docking suggests ligands showing selective binding toT. spiralisTS.?This opens the possibility of future development of agents against trichinellosis.AbstractThree crystal structures are presented of nematode thymidylate synthases (TS), includingCaenorhabditis elegans(Ce) enzyme without ligands and its ternary complex wit