Журнал теоретических и вычислительных наук
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O-Vanillin and Some of its Novel Schiff Bases: A Cheminformatic Approach to Identify their Biological Functions

Joseph VA, Georrge JJ, Pandya JH and Jadeja RN

Ortho-Vanillin (2-Hydroxy-3-methoxybenzaldehyde) is an organic solid present in the extracts and essential oils of many plants. Its functional groups include aldehyde, ether and phenol. Recent years, most ortho-vanillin is used in the study of mutagenesis and as a synthetic precursor for pharmaceuticals. The current study is focused on the prediction of biological target through target fishing approach for the novel o- vanillin and some of their Schiff bases which are synthesized by our group. Various tools and databases were employed to identify the biological function of the synthesized O-vanillin derivatives, the obtained results were confirmed through docking and molecular dynamics simulation studies.