Molecular docking and molecular dynamics simulation analysis of bioactive compounds of Cichorium intybus L. seed against hepatocellular carcinoma

Abstract

In this article, bioactive compounds present in Cichorium intybus L. seeds were collected from literature review and analyzed for probable remedy for hepatocellular carcinoma. Cichorium intybus L. is a traditional plant used all over the world mainly in hepatic disorders and renal diseases. This therapeutic plant has many bioactive compounds like chicoric acid, chlorogenic acid, sesquiterpne lactones, stigmasterols etc are found in seeds. Here, the target protein p53 (PDB ID: 2OCJ) which is involved in many cancerous pathways, is chosen. The preADMET study filtered out some compounds which were then subjected to molecular docking studies by Autodock tool 4.2. Afterwards, two best compounds (Esculetin and Isochlorogenic acid) were screened out on the basis of binding energy as compared to the standard compound (Doxorubicin). All these complexes were then analyzed for stability by molecular dynamics using online GROMACS tool. In the comparative simulation study, the compound Esculetin shows a stable interaction with the p53 over the 100 ns trajectory. Hepatocellular carcinoma accounts for high mortality of cancer related death worldwide. These findings suggest that these compound can be used to treat the hepatocellular carcinoma.

Communicated by Ramaswamy H. Sarma

Keywords:

• Hepatocellular carcinoma
• natural products
• p53
• Cichorium intybus
• molecular docking
• molecular dynamics simulation

Acknowledgments

The authors acknowledge the Office of Doctoral Studies and Research, Integral University for critically reviewing the manuscript and providing the manuscript communication number (IU/R&D/2022-MCN 0001756).

Disclosure statement

No potential conflict of interest was reported by the authors.

Additional information

Funding

The author(s) reported there is no funding associated with the work featured in this article.