PL EN


Preferences help
enabled [disable] Abstract
Number of results
2013 | 123 | 4 | 704-708
Article title

Analysis of Secondary Interactions and Structure-Activity-Relationship of Two Benzoic Acids

Authors
Content
Title variants
Languages of publication
EN
Abstracts
EN
Two benzoic acids, 2-[3-(o-methylphenoxymethyl)-5-phenyl-[1,2,4]triazol-4-yl]-benzoic acid [I] and 2-[3-(m-methylphenoxymethyl)-5-phenyl-[1,2,4]triazol-4-yl]-benzoic acid [II] were synthesized and their crystal structures have been analyzed to the reliability factor of 4.2% [I] and 4.8% [II]. Different structural motifs (i.e. chains, dimmers, rings, etc.) bonded through C-H...π, ı...ı and hydrogen interactions have been analyzed. Structure-activity-predictions have been identified on the basis of structural fragments and variation in activities has been observed in both the compounds. The detailed analysis of non-covalent interactions illustrates that the shifting of methyl group from ortho-to-para increases the bioactivity-predictions of "Endothelin B receptor antagonist".
Keywords
EN
Publisher

Year
Volume
123
Issue
4
Pages
704-708
Physical description
Dates
published
2013-04
received
2012-02-11
(unknown)
2013-02-05
Contributors
author
  • Department of Physics, Govt. G.M. Science College, Jammu-180 001, India
References
  • 1. S. Srickland, T.R. Breitman, F. Frickel, A. Nerrenbach, E. Hadicke, M.B. Sporn, Cancer Res. 43, 5268 (1983)
  • 2. C.R. Unelius, G. Nordlander, H. Nordenhem, C. Hellqvist, S. Legrand, A.K. Borg-Karlson, J. Chem. Ecology 32, 2191 (2006)
  • 3. R. Arpana, N. Siddiqui, S.A. Khan, Ind. J. Pharm. Sci. 69, 10 (2007)
  • 4. Rajnikant, J. Dinesh, C. Bavnaish, Ind. J. Biochem. Biophys. 44, 458 (2007)
  • 5. D.A. Filimonov, V.V. Poroiko, Yu. Borodina, T. Gloriozova, J. Chem. Inf. Comput. Sci. 39, 666 (1999)
  • 6. V.V. Poroikov, D.A. Filimonov, Computer-Assisted Predictions of Biological Activity in Search for and Optimization of New Drugs, Vol. 1, Iridium Press, Moscow, 2001, p. 149
  • 7. A.P. Suchkov, D.A. Filimonov, A.V. Stepanchikova, V.V. Poroikov, Environ. Res. 12, 327 (2001)
  • 8. S. Anzali, G. Barnickel, B. Cezann, M. Krug, J. Med. Chem. 44, 2432 (2001)
  • 9. G.M. Sheldrick, Program for the Solution of Crystal Structures, University of Gottingen, Federal Republic of Germany 1997
  • 10. G.M. Sheldrick, Program for the Refinement of Crystal Structures, University of Gottingen, Federal Republic of Germany 1997
  • 11. V.V. Poroikov, D.A. Filimonov, W.D. Ihlenfeldt, T.A. Gloriozova, A.A. LaguniN, Y.V. Borodina, A.V. Stepanchikova, M.C. Nicklaus, J. Chem. Inf. Comput. Sci. 43, 228 (2003)
  • 12. M. Zuccarello, R. Boccalett, A. Romano, R.M. Rapoport, Stroke 29, 1924 (1998)
  • 13. J. Tang, R. Xu, Y.M. Zhang, Acta Crystallogr. E 62, o5820 (2006)
  • 14. T.B. Wei, R. Luo, H. Liu, Acta Crystallogr. E 62, o5883 (2006)
  • 15. Z. Li, J.Y. Yang, J.K. Wang, Heteroatom Chemistry 17, 664 (2006)
  • 16. S. Manohar, S.I. Khan, D.S. Rawat, Chem. Biol. Drug Des. 78, 124 (2011)
  • 17. F.H. Havaldar, A.R. Patil, e-chemistry 5, 374 (2008)
Document Type
Publication order reference
Identifiers
YADDA identifier
bwmeta1.element.bwnjournal-article-appv123n411kz
JavaScript is turned off in your web browser. Turn it on to take full advantage of this site, then refresh the page.