In silico studies on phytoconstituents of Vernonia arborea Buch. - Ham. against Mitogen-activated protein kinase-I

Abstract

Introduction: The present study focuses on in silico docking of phytocompounds eugenol and vanillin from the plant Vernonia arborea against mitogen-activated protein kinase-I (MAPK-I) (PDB ID – 4U7Z) to assess their anti-inflammatory potential. Materials and Methods: Gas chromatography-mass spectrometry analysis was carried out on the ethanolic leaf extract of V. arborea and the phytoconstituents present was identified after comparison with the NIST library. In silico analysis of the selected compounds was done by AutoDock software. Indomethacin was used as the reference compound for the study. Results: The results showed that eugenol interacted with the amino acid residues MET106 and ASP104 in the active site of MAPK-I with a bond length of 1.864 Å and 1.8 Å, respectively, and the IC50 value of this compound was found to be 3.21 (μm). The second ligand, vanillin showed interactions with the amino acid residues MET106, THR 108, and LYS112 with a bond length of 1.991 Å, 2.243 Å, and 2.166 Å, and the IC50 value was 3.29 (μm). Indomethacin showed interactions with methionine and lysine at a bond length of 2.165 Å and 2.007 Å with an IC50 value of 9.21 (μm). Discussion and Conclusion: The ligands formed an effective hydrogen bonding with the chosen target and the bonds formed were well within the range of >1.5 Å and <3.2 Å. The median inhibitory concentration values of the selected phytocompounds were also a proof of their superior anti-inflammatory potential when compared to indomethacin. Based on these promising preliminary in silico results, further in vitro and in vivo experiments can be planned to evaluate the anti-inflammatory activity of V. arborea.