- Tytuł:
- Analysis of Secondary Interactions and Structure-Activity-Relationship of Two Benzoic Acids
- Autorzy:
- Dinesh, J.
- Powiązania:
- https://bibliotekanauki.pl/articles/1400141.pdf
- Data publikacji:
- 2013-04
- Wydawca:
- Polska Akademia Nauk. Instytut Fizyki PAN
- Tematy:
- 61.66.Fn
- Opis:
- 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".
- Źródło:
-
Acta Physica Polonica A; 2013, 123, 4; 704-708
0587-4246
1898-794X - Pojawia się w:
- Acta Physica Polonica A
- Dostawca treści:
- Biblioteka Nauki
Artykuł