Phytochemical profiling, in vitro analysis for anti-inflammatory, immunomodulatory activities, structural elucidation and in silico evaluation of potential selective COX-2 and TNF-α inhibitor from Hydrilla verticillata (L.f.) Royle

Abstract

Hydrilla verticillata (L.f.) Royle is a perennial aquatic plant, which exhibits nutritional as well as therapeutic properties. The present study has been carried out to evaluate anti-inflammatory and immunomodulatory activities along with in silico evaluation of potential selective COX-2 and TNF-α inhibitors from methanolic extract of H. verticillata (L.f.) Royle. The potential therapeutic compounds have been identified by high-resolution GC-MS analysis. Its capacity to inhibit inflammatory responses using lipopolysaccharide (LPS)-stimulated RAW 264.7 macrophage cells has been explored. The anti-inflammatory properties of the plant extract were investigated by inhibiting inducible nitric oxide (NO) synthase and reduced NO generation driven by LPS on stimulated RAW 264.7 macrophage cells. Further investigation for the underlying molecular mechanism of the anti-inflammatory activity of plant extract has been carried out by molecular docking and molecular dynamics simulation approaches with COX-2 and TNF-α inhibitors ability against the most potent phytocompound phytol from the plant extract. To evaluate whether the extract causes any toxicity, the cytotoxicity test has been carried out with the Human embryonic kidney cell line (Hek-293), Mouse fibroblast (L929), human mesenchyme stem cells (hMSCs) and human breast epithelial cell line (MCF-10a). Ultimately, our findings suggest that the plant extract have great potential to reduce inflammation without causing any toxicity to normal cell.

Communicated by Ramaswamy H. Sarma

Keywords:

• Anti-inflammatory
• immunomodulatory
• COX-2
• TNF-α
• toxicity

Acknowledgments

For experimental suggestion and extraction, Centurion University of Technology and Management; For GC-MS studies, Pesticide Residue Laboratory, Crop Protection Division, ICAR-National Rice Research Institute, Cuttack. For In silico studies, School of Life Sciences Sambalpur University and in collaboration with Centurion University of Technology and Management; for in vitro evaluation, Institute of Life Sciences Bhubaneswar is highly acknowledged. SAM wishes to acknowledge Dr. Ibrahim Khalifa, Benha University, Egypt for providing access to the MOE tools.

Disclosure statement

No potential conflict of interest was reported by the author(s).

Authors contributions

BB contributed to sample collection, extraction, GC-MS analysis, data interpretation and formal analysis, manuscript preparation. RKM contributed to in vivo study, data interpretation formal analysis and manuscript preparation. SAM and BN contributed Molecular docking simulation, Molecular dynamics simulations and drug-likeness. KBS supervised the work.

Additional information

Funding

For this research work, no funding has been provided.