No abstract

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.

Antibacterial bioassay-guided fractionation of the methanol extract of the stem bark of Terminalia superba led to the isolation of four new triterpene glucosides (1-4) which were characterized as 2 alpha,3 beta-dihydroxyolean-12-en-28-oic acid 28-O-beta-D-glucopyranoside (1), 2 alpha,3 beta, 21 beta-trihydroxyolean-12-en-28-oic acid 28-O-beta-D-glucopyranoside (2), 2 alpha,3 beta, 29-trihydroxyolean-12-en-28-oic acid 28-O-beta-D-glucopyranoside (3) and 2 alpha,3 beta,23,27-tetrahydroxyolean-12-en-28-oic acid 28-O-beta-D-glucopyranoside (4) together with the known triterpene 2 alpha,3 beta,23-trihydroxyolean-12-en-28-oic acid (5). Structures were established by spectroscopic methods including one- and two-dimensional NMR, EI-MS and HR-EI-MS. The antibacterial activity of 1-5 was also investigated against two gram-positive (Bacillus subtilis, Staphylococcus aureus), and four gram-negative (Escherichia coli, Shigella flexenari, Pseudomonas aeruginosa, Salmonella typhi) bacterial strains.