Structure-based studies on species-specific inhibition of thymidylate synthase

Biochimica et Biophysica Acta - Molecular Basis of Disease

Volumn 1587, Issue 2-3, 2002, Pages 206-214

  Costi, M Paola ^a   Tondi, Donatella ^a   Rinaldi, Marcella ^a   Barlocco, Daniela ^b   Pecorari, Piergiorgio ^a   Soragni, Fabrizia ^a   Venturelli, Alberto ^a   Stroud, Robert M ^c  

^a UNIVERSITY OF MODENA AND REGGIO EMILIA   (Italy)

^b UNIVERSITY OF MILAN   (Italy)

^c UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

Enzyme inhibition; Specificity; Structure based drug design; Thymidylate synthase

Indexed keywords

10 PROPARGYL 5,8 DIDEAZAFOLIC ACID; ANTINEOPLASTIC AGENT; BACTERIAL ENZYME; DANSYL CHLORIDE; FOLIC ACID ANTAGONIST; GW 1843; LY 21514; NAPHTHALENE DERIVATIVE; NOLATREXED; PLEVITREXED; RALTITREXED; THYMIDYLATE SYNTHASE; UNCLASSIFIED DRUG;

CHEMICAL STRUCTURE; DRUG ACTIVITY; DRUG DESIGN; ENZYME INHIBITION; ENZYME SUBSTRATE; MOLECULAR DYNAMICS; MUTAGENESIS; PRIORITY JOURNAL; REVIEW; SPECIES DIFFERENCE;

CRYSTALLOGRAPHY, X-RAY; DRUG DESIGN; ENZYME INHIBITORS; ESCHERICHIA COLI; HUMANS; LACTOBACILLUS CASEI; MODELS, MOLECULAR; MOLECULAR STRUCTURE; PROTEIN CONFORMATION; SPECIES SPECIFICITY; THYMIDYLATE SYNTHASE;

BACTERIA (MICROORGANISMS);

EID: 0037130289     PISSN: 09254439     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0925-4439(02)00083-2     Document Type: Review

References (36)

1. Selective inhibitors of dihydrofolate reductase
2. Update on antifolate drugs targets
3. Metabolite antagonism
4. Finding drug targets in microbial genomes
5. Structure-based library design: Molecular modelling merges with combinatorial chemistry
6. The catalytic mechanism and structure of thymidylate synthase
7. Effect of 2′-O-methyl antisense ORNs on expression of thymidylate synthase in human colon cancer RKO cells
8. The role of thymidylate synthase as an RNA binding protein
9. Structure of human thymidylate synthase suggests advantages of chemotherapy with noncompetitive inhibitors
10. Orientational sampling and rigid-body minimization in molecular docking
11. Automated docking with grid-based energy evaluation
12. Structure-based discovery of inhibitors of thymidylate synthase
13. Molecular docking using shape descriptors
14. Fast calculation of atomic charges from molecular topology and orbital electronegativities
15. Structure, multiple site binding, and segmental accommodation in thymidylate synthase on binding dUMP and an anti-folate
16. Design of enzyme inhibitors using iterative protein crystallographic analysis
17. Structure-based design of lipophilic quinazoline inhibitors of thymidylate synthase
18. Design and synthesis of novel 6,7-imidazotetrahydroquinoline inhibitors of thymidylate synthase using iterative protein crystal structure analysis
19. Structure-based design of substituted diphenyl sulfones and sulfoxides as lipophilic inhibitors of thymidylate synthase
20. Thymidylate synthase inhibition: A structure-based rationale for drug design
21. Crystal structure of human thymidylate synthase: A structural mechanism for guiding substrates into the active site
22. Crystallization of human thymidylate synthase
23. Human thymidylate synthase is in the closed conformation when complexed with dUMP and raltitrexed, an antifolate drug
24. Multi-targeted antifolates aimed at avoiding drug resistance form covalent closed inhibitory complexes with human and Escherichia coli thymidylate synthases
25. Approaches to solving the rigid receptor problem by identifying a minimal set of flexible residues during ligand docking
26. Synthesis, antifolate, and antitumor activities of classical and nonclassical 2-amino-4-oxo-5-substituted-pyrrolo[2,3-d]pyrimidines
27. Phthalein derivatives as a new tool for selectivity in thymidylate synthase inhibition
28. Structure-based design of inhibitors specific for bacterial thymidylate synthase
29. Structure-based discovery and in-parallel optimization of novel competitive inhibitors of thymidylate synthase
30. Enhancement of the drug discovery process by integration of structure-based drug design and combinatorial chemistry
31. Structure-based molecular design
32. Flexible ligand docking using conformational ensembles
33. Predicting and harnessing protein flexibility in the design of species-specific inhibitors of thymidylate synthase