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

• Authors: Sheraz Tanoli , Nazish Tanoli , Saman Usmani , Zaheer-Ul-Haq , Antonio Ferreira
• Languages of publication: 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.

Keywords

EN

DOSY NMR; STD NMR; Interaction studies; BSA; Ligand-protein

• Publisher: De Gruyter Open
• Journal: Open Chemistry
• Year: 2014
• Volume: 12
• Issue: 3
• Pages: 332-340

Dates

published

1 - 3 - 2014

online

21 - 12 - 2013

Contributors

author

Sheraz Tanoli

• Federal University of Sao Carlos

author

Nazish Tanoli

• Federal University of Sao Carlos

author

Saman Usmani

• University of Karachi

author

Zaheer-Ul-Haq

• University of Karachi

author

Antonio Ferreira

• Federal University of Sao Carlos

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Identifiers

DOI

10.2478/s11532-013-0380-7