Structural elucidation and molecular docking of ferulic acid from Parthenium hysterophorus possessing COX-2 inhibition activity.

ABSTRACT: In this study, isolation of ferulic acid from Parthenium hysterophorus L. followed by the structural characterization using elemental analysis, FT-IR, NMR, ESI-MS and XRD has been carried out. The molecular geometry, harmonic vibrational frequencies and structural parameters were computed by density functional theory with the 6-311G** basis set. Comparisons between experimental and simulated data of spectroscopic analysis and geometrical parameters was accomplished for their statistical validation and the values of correlation coefficient for ¹H and ¹³C-NMR chemical shifts, bond lengths and bond angles were found to be 0.934, 0.951, 0.943 and 0.961, respectively. The HOMO and LUMO analyses were used to find out the charge transfer within the ferulic acid. Thermal stud

SUBMITTER: Kumar N 

PROVIDER: S-EPMC4522731 | biostudies-literature | 2015 Aug

REPOSITORIES: biostudies-literature