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

• Authors: J. Dinesh
• 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

61.66.Fn

Discipline

• 61.66.Fn: Inorganic compounds

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2013
• Volume: 123
• Issue: 4
• Pages: 704-708

Dates

published

2013-04

received

2012-02-11

(unknown)

2013-02-05

Contributors

author

J. Dinesh

• Department of Physics, Govt. G.M. Science College, Jammu-180 001, India

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Identifiers

DOI

10.12693/APhysPolA.123.704