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

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 (1)H and (13)C-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 studies were carried out by thermogravimetry (TG), differential thermogravimetric analysis (DTA), and derivative thermogravimetry (DTG) to confirm the effect of temperature upon the ferulic acid. Furthermore, the binding study of the optimized geometry of ferulic acid has been envisioned with cyclooxygenase-2 for its activity inhibition by molecular docking. ELECTRONIC SUPPLEMENTARY MATERIAL: The online version of this article (doi:10.1007/s13205-014-0253-6) contains supplementary material, which is available to authorized users.