QSAR models for inhibitors of physiological impact of Escherichia coli that leads to diarrhea

Biochemical and Biophysical Research Communications

Volumn 432, Issue 2, 2013, Pages 214-225

  Toropov, Andrey A ^a   Toropova, Alla P ^a   Benfenati, Emilio ^a   Gini, Giuseppina ^b   Leszczynska, Danuta ^c   Leszczynski, Jerzy ^d   Nucci, Gilberto De ^e  

^a MARIO NEGRI INSTITUTE FOR PHARMACOLOGICAL RESEARCH   (Italy)

^b POLITECNICO DI MILANO   (Italy)

^c Jackson State University   (United States)

^d JACKSON STATE UNIVERSITY   (United States)

^e UNIVERSITY OF SÃO PAULO   (Brazil)

Author keywords

CORAL software; Diarrhea; OECD principles; QSAR; STa

Indexed keywords

5 (3 BROMOPHENYL) 1,3 DIMETHYL 5,11 DIHYDRO 1H INDENO [20,10,5,6] PYRIDO[2,3 D]PYRIMIDINE 2,3,6 TRIONE; PYRIMIDINE DERIVATIVE; UNCLASSIFIED DRUG;

ALGORITHM; ANTIDIARRHEAL ACTIVITY; ARTICLE; BACTERIAL PHENOMENA AND FUNCTIONS; BIOLOGICAL ACTIVITY; COMPUTER PROGRAM; CORAL SOFTWARE; DIARRHEA; DRUG INHIBITION; ESCHERICHIA COLI; MONTE CARLO METHOD; PRIORITY JOURNAL; PROCESS OPTIMIZATION; QUANTITATIVE STRUCTURE ACTIVITY RELATION;

ANTI-BACTERIAL AGENTS; ANTIDIARRHEALS; DIARRHEA; ESCHERICHIA COLI; HUMANS; MODELS, CHEMICAL; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; SOFTWARE;

ESCHERICHIA COLI;

EID: 84875235737     PISSN: 0006291X     EISSN: 10902104     Source Type: Journal    
DOI: 10.1016/j.bbrc.2013.02.011     Document Type: Article

References (21)

1. Gutman I., Toropov A.A., Toropova A.P. The graph of atomic orbitals and it's basic properties. 1. Wiener index // MATCH. Commun. Math. Comput. Chem. 2005, 53:215-224.
2. Gutman I., Furtula B., Toropov A.A., Toropova A.P. The graph of atomic orbitals and it's basic properties. 2. Zagreb index // MATCH. Commun. Math. Comput. Chem. 2005, 53:225-230.
3. Melagraki G., Afantitis A., Sarimveis H., et al. Predictive QSAR workflow for the in silico identification and screening of novel HDAC inhibitors. Molecular Diversity 2009, 13(3):301-311.
4. García J., Duchowicz P.R., Rozas M.F., et al. A comparative QSAR on 1,2,5-thiadiazolidin-3-one 1,1-dioxide compounds as selective inhibitors of human serine proteinases. J. Mol. Graph. Model 2011, 31:10-19.
5. Garro Martinez J.C., Duchowicz P.R., Estrada M.R., et al. QSAR study and molecular design of open-chain enaminones as anticonvulsant agents. Int. J. Mol. Sci. 2011, 12:9354-9368.
6. Ibezim E., Duchowicz P.R., Ortiz E.V., et al. QSAR on aryl-piperazine derivatives with activity on malaria. Chemometr. Intell. Lab. 2012, 110:81-88.
7. Mullen L.M.A., Duchowicz P.R., Castro E.A. QSAR treatment on a new class of triphenylmethyl-containing compounds as potent anticancer agents. Chemometr. Intell. Lab. 2011, 107:269-275.
8. Puzyn T., Rasulev B., Gajewicz, et al. Using nano-QSAR to predict the cytotoxicity of metal oxide nanoparticles. Nat. Nanotechnol. 2011, 6:175-178.
9. Toropov A.A., Toropova A.P., Benfenati E., et al. SMILES-based QSAR approaches for carcinogenicity and anticancer activity: comparison of correlation weights for identical SMILES attributes. Anti-cancer Agents Med. Chem. 2011, 11:974-982.
10. Toropova A.P., Toropov A.A., Benfenati E., et al. CORAL: quantitative structure-activity relationship models for estimating toxicity of organic compounds in rats. J. Comput. Chem. 2011, 32:2727-2733.
11. Tanifum E.A., Kots A.Y., Choi B.-K., et al. Novel pyridopyrimidine derivatives as inhibitors of stable toxin a (STa) induced cGMP synthesis. Bioorg. Med. Chem. Lett. 2009, 19:3067-3071.
12. Kots A.Y., Choi B.-K., Estrella-Jimenez M.E., et al. Pyridopyrimidine derivatives as inhibitors of cyclic nucleotide synthesis: Application for treatment of diarrhea. Proc Natl Acad Sci USA 2008, 105:8440-8445.
13. CORAL, 2012 (accessed 15.07.12). http://www.insilico.eu/coral.
14. Weininger D. SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules. J. Chem. Inf. Comput. Sci. 1988, 28:31-36.
15. Weininger D., Weininger A., Weininger J.L. SMILES. 2. Algorithm for generation of unique SMILES notation. J. Chem. Inf. Comput. Sci. 1989, 29:97-101.
16. Weininger D. Smiles. 3. Depict. Graphical depiction of chemical structures. J. Chem. Inf. Comput. Sci. 1990, 30:237-243.
17. ACD/ChemSketch Freeware, version 11.00, Advanced Chemistry Development Inc., Toronto, ON, Canada, 2007. http://www.acdlabs.com.
18. OECD principles QSAR validation. 2012 (accessed August 2012). http://www.oecd.org/dataoecd/55/35/38130292.pdf.
19. Roy P.P., Roy K. On some aspects of variable selection for partial least squares regression models. QSAR Comb. Sci. 2008, 27:302-313.
20. 2 as an effective tool for validation of QSAR models in computational drug design and predictive toxicology. Mini-Rev. Med. Chem. 2012, 12:491-504.
21. Rm2 calculator. (accessed September 19.09.12). http://203.200.173.43:8080/rmsquare/rmsquare-manual.html.