Topological models for prediction of adductability of substituted cyclic organic compounds in urea

Journal of Inclusion Phenomena and Macrocyclic Chemistry

Volumn 58, Issue 3-4, 2007, Pages 321-326

  Thakral, Seema ^a   Madan, A K ^b  

^a GVM College of Pharmacy   (India)

^b MAHARSHI DAYANAND UNIVERSITY   (India)

Author keywords

Eccentric connectivity index; Molecular connectivity index; Topological; Wiener's index

Indexed keywords

EID: 67650992282     PISSN: 09230750     EISSN: None     Source Type: Journal    
DOI: 10.1007/s10847-006-9160-8     Document Type: Article

References (35)

1. Hollingsworth. M.D., Harris. K.D.M.: Urea inclusion ompounds. In: Atwood, J.L., Davis, J.E.D., Macnicol, D.D., Vogtle, F. (eds.) Comprehensive Supramolecular Chemistry. Solid State Supramolecular Chemistry-Crystal Engineering, vol. 6, pp. 177-237. Pergamon Press, Oxford (1996).
2. Harris, K.D.M.: Urea Inclusion Compounds. In: Atwood, J.L., Steed, J.W. (eds.) Encyclopedia of Supramolecular Chemistry, vol. 2, pp. 1538-1549. Marcel Dekker, New York (2004).
3. Vaughan, P., Donohue, J.: The structure of urea. Interatomic distances and resonance in urea and related compounds. Acta Crystallogr. 5, 530-535 (1952).
4. Smith, A.E.: The crystal structure of urea-hydrocarbon complexes. Acta Crystallogr. 5, 224-235 (1952).
5. Harris, K.D.M., Thomas, J.M.: Structure aspects of urea inclusion compounds and their investigations by x-ray diffraction: a general discussion. J. Chem. Soc., Faraday Trans. 86, 2985-2996 (1990).
6. Frank, S.G.: Inclusion compounds. J. Pharm. Sci. 64, 15851604 (1975).
7. Harris. K.D.M., Smart, S.S., Hollingsworth, M.D.: Structural properties of αω-dibromoalkane/urea inclusion compounds: a new type of interchannel guest molecule ordering. J. Chem. Soc. Faraday Trans. 87, 3423-3429 (1991).
8. Clement, R., Mazieres. C., Guibe, L.: Low temperature phase transition in urea-trioxane inclusion compounds. J. Solid State Chem. 5, 436-440 (1972).
9. Lenne. H.U., Mez, H.C., Schlenk, W.: The lengths of molecules in inclusion channels of urea and thiourea. Liebigs Ann. Chem. 73, 70-96 (1968).
10. Smart, S.S., Baghdadi, A.E., Guillaume, F., Harris, K.D.M.: Conformational and vibrational properties of α, ωdihalogenoalkane/ urea inclusion compounds: a Raman scattering investigation. J. Chem. Soc. Faraday Trans. 90, 1313-1322 (1994).
11. Hayes, D.G., Alstine, J.V., Setterwall, F.: Urea-based fractionation of fatty acids and glycerides of polyunsaturated and hydroxy fatty acid seed oils. J. Am. Oil Chem. Soc. 77, 207-215 (2000).
12. Bishop, R., Dance, I.G.: New type of helical inclusion networks. Top. Curr. Chem. 149, 139-188 (1988).
13. Takemoto, K., Sonoda. N.: Inclusion compounds of urea, thiourea and selenourea. In: Atwood. J.W., Davis, J.E.D., MacNicol, D.D. (eds.) Inclusion Compounds, vol. 2, pp. 47-67. Academic Press, London (1984).
14. Findlay, R.A.: Adductive crystallization. In: Schoen, H.M., Mcketta, J.J. (eds.) Interscience Library of Chemical Engineering and Processing. New Chemical Engineering Separation Techniques, vol. 1, pp. 257-318. Interscience Publishers, New York (1962).
15. Thakral. S., Madan, A.K.: Topological models for prediction of adductability of branched aliphatic compounds in urea. J. Inclusion Phemon. Macrocyclic Chem. 56, 405-412 (2006).
16. Estrada, E., Uriate, E.: Recent advances on the role of topological indices in drug discovery research. Current Med. Chem. 8, 1573-1588 (2001).
17. Nikolic, S., Kovacevic, G., Milicevic, A., Trinajstic, N.: The Zagreb Indices: thirty years after. Croat. Chem. Acta 76, 113-124 (2003).
18. Gozalbes, R., Doucet, J., Derouin, F.: Application of topological descriptors in QSAR and drug design: history and new trends. Curr. Drug Targets Infect. Disord. 2, 93-102 (2002).
19. Wiener, H.: Correlation of heats of isomerization, and differences in heats of vaporization of isomers, among the paraffin hydrocarbons. J. Am. Chem. Soc. 69, 2636-2638 (1947).
20. Wiener, H.: Structural determination of paraffin boiling points. J. Am. Chem. Soc. 69, 17-20 (1947).
21. Balaban, A.T.: Topological indices based on topological distances in molecular graphs. Pure Appl. Chem. 55 (2). 199-206 (1983).
22. Hosoya, H.: Topological indices as a sorting device for coding chemical structures. J. Chem. Doc. 12, 181-183 (1972).
23. Randic, M.: On characterization of molecular branching. J. Am. Chem. Soc. 97(23), 6609-6615 (1975).
24. Gutman, I., Randic, M.: Algebraic characterization of skeletal branching. Chem. Phys. Lett. 47, 15-19 (1977).
25. Sharma, V., Goswami, R., Madan, A.K.: Eccentric connectivity index: a novel highly discriminating topological descriptor for structure-property and structure-activity studies. J. Chem. Inf. Comput. Sci. 37, 273-282 (1997).
26. Kumar, V., Madan, A.K.: Topological models for the prediction of cyclindependent kinase 2 inhibitory activity of aminothiazoles. MATCH Commun. Math. Comput. Chem. 51, 59-78 (2004).
27. Swern, D.: Urea and thiourea complexes in separating organic compounds. Ind. Eng. Chem. 47, 216-221 (1955).
28. 42-hydrocarbons. J. Am. Chem. Soc. 74, 1720-1723 (1950).
29. Truter, E.V.: Urea complexes of some branched-chain and cyclic esters. J. Chem. Soc. 2416-2419 (1951).
30. Linstead, R.P., Whallwy, M.: The formation of crystalline complexes between urea and esters, and their application to separation of mixtures of esters. J. Chem. Soc. 2987-2989 (1950).
31. Zimmerschied, W.J., Dinerstein, R.A., Wietkamp, A.W., Marschner. R.F.: Complexes of urea with linear aliphatic compounds. J. Am. Chem. Soc. 71, 2947 (1949).
32. Redlich, O., Gable, C.M., Dunlop, A.K., Millar, R.W.: Addition compounds of urea and organic substances. J. Am. Chem. Soc. 72, 4153-4160 (1950).
33. Mima, H., Nishikawa. M.: Inclusion compounds of a-lipoic acid methyl ester with urea and thiourea. J. Pharm. Sci. 53. 931-934 (1964).
34. Gupta, S., Singh, M., Madan, A.K.: Predicting anti-HIV activity: computational approach using a novel topological descriptor. J. Comput. Aided Mol. Des. 15, 671-678 (2001).
35. Gupta, S., Singh, M., Madan, A.K.: Application of graph theory: relationship of molecular connectivity index and atomic molecular connectivity index with anti-HSV activity. J. Mol. Struct. (Theochem) 571, 142-152 (2000).