Molecular Docking, Computational DFT, Biological Activity, Phytochemical Analysis and Spectrum Analysis Investigations of Neoandrographolide

In this work, neoandrographolide (C26H40O8) was isolated first time from the ethanolic extract of Nilavembu Kudineer Chooranam (NKC), traditional Siddha medicine powder. Thin-layer chromatographic (TLC), GC-MS and mass spectrometry techniques were employed to extract after the preliminary phytochemical screening. Neoandrographolide has a significant level of α-amylase inhibition activity. The ab initio DFT theory of DFT-B3LYP/6-311++ G(d,p) basis set technique was used for theoretical studies and comparison with the three experimental spectral studies such as 1H, 13C NMR, FTIR and UV-visible methods. When compared to the theoretical computational density functional theory (DFT) using Gaussian 9.0, the results have shown that the investigated compounds are potential therapeutic leads for in vitro biological and in silico molecular docking utilizing auto dock vina 4.2. Based on the results, it is confirmed that compound neoandrographolide would be most effective against α-amylase inhibitor activities.