Steric Complementarity of Some Pyrimidine Derivatives with Active Sites of Mouse Thymidylate Synthase (MUS Musculus)

Molecular docking method was applied to research steric complementarity of 27 uracil derivatives modified into positions N, N, C, C by cyclic and acyclic substituents with the active site of thymidylate synthetase of mice Mus musculus. AutoDock 4.2 scoring function evaluated the thermodynamic characteristics of all compounds’ binding with the active site of the given enzyme. 17 uracil derivatives characterized by predominantly unsubstituted position N3 revealed the capacity of being effective inhibitors of thymidylate synthase and promising as hit compounds for further pre-clinical research and development of new drugs with marked antitumor effect for chemotherapy.