Molecular modelling studies of new potential human DNA polymerase α inhibitors

Journal of Enzyme Inhibition and Medicinal Chemistry

Volumn 26, Issue 2, 2011, Pages 270-279

  Zdrazil, Barbara ^a,c   Schwanke, Anja ^b   Schmitz, Birte ^a   Schäfer Korting, Monika ^b   Höltje, Hans Dieter ^a  

^a HEINRICH HEINE UNIVERSITY   (Germany)

^b FREIE UNIVERSITÄT BERLIN   (Germany)

^c UNIVERSITY OF VIENNA   (Austria)

Author keywords

Actinic keratosis; docking; molecular dynamics simulations; X Score

Indexed keywords

2 BUTYLANILINO DATP OH; 2 BUTYLANILINO DEXTRO HYDROXY ADENOSINE TRIPHOSPHATASE; APHIDICOLIN; DNA DIRECTED DNA POLYMERASE ALPHA; FLUOROURACIL; NUCLEOTIDYLTRANSFERASE INHIBITOR; UNCLASSIFIED DRUG;

ARTICLE; CARBOHYDRATE ANALYSIS; CARCINOMA CELL; CONFORMATIONAL TRANSITION; CONTROLLED STUDY; DRUG CYTOTOXICITY; DRUG RECEPTOR BINDING; HUMAN; HUMAN CELL; HYDROPHOBICITY; MOLECULAR MODEL; PRIORITY JOURNAL; SQUAMOUS CELL CARCINOMA;

CATALYTIC DOMAIN; CELL LINE, TUMOR; CELLS, CULTURED; DNA POLYMERASE I; HUMANS; INHIBITORY CONCENTRATION 50; MODELS, MOLECULAR; MOLECULAR DYNAMICS SIMULATION; STRUCTURE-ACTIVITY RELATIONSHIP;

MAMMALIA;

EID: 79952768032     PISSN: 14756366     EISSN: 14756374     Source Type: Journal    
DOI: 10.3109/14756366.2010.503609     Document Type: Article

References (21)

1. Steitz TA. DNA polymerases: structural diversity and common mechanisms. J Biol Chem 1999; 274:17395-17398.
2. Richartz A, Höltje M, Brandt B, Schäfer-Korting M, Höltje HD. Targeting human DNA polymerase alpha for the inhibition of keratinocyte proliferation. Part 1. Homology model, active site architecture and ligand binding. J Enzyme Inhib Med Chem 2008; 23:94-100. (Pubitemid 351260357)
3. Sanger F, Nicklen S, Coulson AR. DNA sequencing with chain-terminating inhibitors. Proc Natl Acad Sci USA 1977; 74:5463-5467.
4. Mitsuya H, Yarchoan R, Broder S. Molecular targets for AIDS therapy. Science 1990; 249:1533-1544.
5. McIntyre WJ, Downs MR, Bedwell SA. Treatment options for actinic keratoses. Am Fam Physician 2007; 76:667-671.
6. Lindelöf B, Sigurgeirsson B, Gäbel H, Stern RS. Incidence of skin cancer in 5356 patients following organ transplantation. Br J Dermatol 2000; 143:513-519.
7. Chakrabarty A, Geisse JK. Medical therapies for non-melanoma skin cancer. Clin Dermatol 2004; 22:183-188. (Pubitemid 38950744)
8. Höltje M, Richartz A, Zdrazil B, Schwanke A, Dugovic B, Murruzzu C, Reissig HU, Korting HC, Kleuser B, Höltje HD, Schäfer-Korting M. Human polymerase alpha inhibitors for skin tumors. Part 2. Modeling, synthesis and infuence on normal and transformed keratinocytes of new thymidine and purine derivatives. J Enzyme Inhib Med Chem 2010; 25: 250-265.
9. Korting HC, Schäfer-Korting M. Novel drug delivery systems. Handbook of Pharmacology. Heidelberg: Springer, 2009.
10. Tompson JD, Higgins DG, Gibson TJ. CLUSTAL W: improving the sensitivity of progressive multiple sequence alignment through sequence weighting, position-specifc gap penalties and weight matrix choice. Nucleic Acids Res 1994; 22:4673-4680. (Pubitemid 24354800)
11. Altschul SF, Madden TL, Schäfer AA, Zhang J, Zhang Z, Miller W, Lipman DJ. Gapped BLAST and PSI-BLAST: a new generation of protein database search programs. Nucleic Acids Res 1997; 25:3389-3402. (Pubitemid 27359211)
12. Jones DT. Protein secondary structure prediction based on position-specifc scoring matrices. J Mol Biol 1999; 292:195-202. (Pubitemid 29435759)
13. Laskowski RA, MacArthur MW, Moss DS, Tornton JM. PROCHECK: a program to check the stereochemical quality of protein structures. J Appl Crystallogr 1993;26:283-91.
14. Lindahl E, Hess B, Van der Spoel D. GROMACS 3.0: A package for molecular simulation and trajectory analysis. J Mol Model 2001;7:306-17. (Pubitemid 36153547)
15. Guha R, Howard MT, Hutchison GR, Murray-Rust P, Rzepa H, Steinbeck C, Wegner J, Willighagen EL. Te Blue Obelisk interoperability in chemical informatics. J Chem Inf Model 2006;46:991-8. (Pubitemid 43999142)
16. Wang R, Lai L, Wang S. Further development and validation of empirical scoring functions for structure-based binding afnity prediction. J Comput Aided Mol Des 2002; 16:11-26. (Pubitemid 34855041)
17. Jain AN. Surfex: fully automatic fexible molecular docking using a molecular similarity-based search engine. J Med Chem 2003; 46:499-511. (Pubitemid 36182752)
18. Vogler R, Sauer B, Kim DS, Schäfer-Korting M, Kleuser B. Sphingosine-1-phosphate and its potentially paradoxical efects on critical parameters of cutaneous wound healing. J Invest Dermatol 2003; 120:693-700. (Pubitemid 36344015)
19. Mosmann T. Rapid colorimetric assay for cellular growth and survival: application to proliferation and cytotoxicity assays. J Immunol Methods 1983; 65:55-63. (Pubitemid 14203433)
20. Gysler A, Lange K, Korting HC, Schäfer-Korting M. Prednicarbate biotransformation in human foreskin keratinocytes and fbroblasts. Pharm Res 1997; 14:793-797. (Pubitemid 27281676)
21. Jain AN. Scoring non-covalent protein-ligand interactions: a continuous diferentiable function tuned to compute binding afnities. J Comput Aided Mol Des 1996;10: 427-440. (Pubitemid 126712439)