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Studies of synthesis, crystal structure and antidiabetic activity of quinolinium 2-carboxylate 2-chloroacetic acid
Kavitha R., S. Nirmala, , Shanmugavalli V., Latha B.
Published in
Volume: 1240
In the present work, quinaldic acid and chloroacetic acid are used to synthesize Quinolinium 2-Carboxylate 2-Chloroacetic acid (compound 1). Conventionally, the crystal structure of the sample is determined by the single crystal X-ray diffraction method. 1H NMR, 13C NMR, FT-IR, and UV-–visible spectral studies are also carried out to confirm the crystal structure of compound 1. In this respect, compound 1 exhibits inhibitory activity against 1HNY, as evidenced by the molecular docking study. The in silico biological activities are studied, and the results are correlated with the reference drug. Since the molecular structures are optimized, DFT calculations are implemented to find the significant regions for enzymatic activities. The binding affinity values are found for compound 1, which formed an interaction with 1HNY. As evident from the MEP maps, the negative regions are localized over the carboxyl group and are suitable for antidiabetic activity. © 2021
About the journal
JournalJournal of Molecular Structure
Open AccessNo