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Czasopismo
2014 | 12 | 3 | 332-340
Tytuł artykułu

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

Treść / Zawartość
Warianty tytułu
Języki publikacji
EN
Abstrakty
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.
Słowa kluczowe
Wydawca

Czasopismo
Rocznik
Tom
12
Numer
3
Strony
332-340
Opis fizyczny
Daty
wydano
2014-03-01
online
2013-12-21
Twórcy
  • Federal University of Sao Carlos
autor
  • University of Karachi
  • University of Karachi
Bibliografia
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Typ dokumentu
Bibliografia
Identyfikatory
Identyfikator YADDA
bwmeta1.element.-psjd-doi-10_2478_s11532-013-0380-7
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