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Journal
2014 | 12 | 3 | 332-340
Article title

The exploration of interaction studies of smaller size, mostly ignored yet intrinsically inestimable molecules towards BSA; An example of STD and DOSY NMR

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EN
Abstracts
EN
Larger size or novel structure molecules are always appreciated by all fields of experimental and computational science. Conversely, molecules with smaller size and simple structures are usually ignored with no explanation as to why. However, the vast majority of more diminutive molecules behave as a cornerstone in the synthesis of a bigger structural framework. Subsequently, we planned to uncover the interactions of small molecules towards macromolecules, and successfully presented the binding results of 2-aminopyridine and Isovanillin towards BSA through NMR techniques. STD epitope mapping and also the DOSY results provided evidence that Isovanillin remained closer to the binding cavity of protein. Titration experiments afforded 584 µM (0.584mM) and 487 µM (0.487 mM) dissociation constants for isovanillin and 2-aminopyridine respectively. Furthermore, changes in diffusion coefficient (with and without protein addition in DOSY spectra) were found to be 0.081 log (m2 s−1) and 0.096 log (m2 s−1) points for isovanillin and 2-aminopyridine respectively. Docking studies exhibit that these molecules can tie to site 1 (sub-area IIA) through the pi-pi interaction and hydrogen bonding with Trp213. Our results demonstrated that both compounds could be utilized as part of a transporter in the circulatory system and their extension-inspired compounds may be utilized in new drug design.
Publisher

Journal
Year
Volume
12
Issue
3
Pages
332-340
Physical description
Dates
published
1 - 3 - 2014
online
21 - 12 - 2013
Contributors
author
author
  • Federal University of Sao Carlos
author
  • University of Karachi
author
  • University of Karachi
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Document Type
Publication order reference
Identifiers
YADDA identifier
bwmeta1.element.-psjd-doi-10_2478_s11532-013-0380-7
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