Abstract
The quinaldic acid based charge transfer (CT) complexes with the ionic counterpart of furan (QCFC), thiophene (QCTC) and pyridine-2-carboxylic acid (QCPC) were prepared and successfully characterized by 1H NMR, 13C NMR, FT-IR spectroscopic techniques. In addition, the QCFC was characterized by Dept-135 and 2D NMR (Cosy, HQSC and HMBC) techniques. The electrical conductivity of synthesized CT complexes has also been investigated. The in vitro anti-inflammatory and antidiabetic activities were studied and the results were compared with reference drugs. The QCFC exhibited better anti-inflammatory and antidiabetic activity than QCTC and QCPC. Good stability under physiological conditions was observed for the CT complexes synthesized. The molecular docking studies were also performed with an α-amylase enzyme (1HNY.pdb) to identify the probable binding site of the complexes. All the CT complexes have similar binding score and the QCFC showed 4 hydrogen bonding interactions with α-amylase enzyme. Also, the 3D structure of the complexes was optimized using the Gaussian09 W program and DFT calculations were performed to find the significant regions that are necessary for enzyme inhibition.
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