Analysis of Secondary Interactions and Structure-Activity-Relationship of Two Benzoic Acids
J. Dinesh
Department of Physics, Govt. G.M. Science College, Jammu-180 001, India
Received: February 11, 2012; in final form: February 5, 2013
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Two benzoic acids, 2-[3-(o-methyl-phenoxy-methyl)-5-phenyl-[1,2,4]triazol-4-yl]-benzoic acid [I] and 2-[3-(m-methyl-phenoxy-methyl)-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".

DOI: 10.12693/APhysPolA.123.705
PACS numbers: 61.66.Fn