Investigating the potential of Juglans regia phytoconstituents for the treatment of cervical cancer utilizing network biology and molecular docking approach

PLoS One. 2024 Apr 16;19(4):e0287864. doi: 10.1371/journal.pone.0287864. eCollection 2024.

Abstract

The fourth most frequent type of cancer in women and the leading cause of mortality for females worldwide is cervical cancer. Traditionally, medicinal plants have been utilized to treat various illnesses and ailments. The molecular docking method is used in the current study to look into the phytoconstituents of Juglans regia's possible anticancer effects on cervical cancer target proteins. This work uses the microarray dataset analysis of GSE63678 from the NCBI Gene Expression Omnibus database to find differentially expressed genes. Furthermore, protein-protein interactions of differentially expressed genes were constructed using network biology techniques. The top five hub genes (IGF1, FGF2, ESR1, MYL9, and MYH11) are then determined by computing topological parameters with Cytohubba. In addition, molecular docking research was performed on Juglans regia phytocompounds that were extracted from the IMPPAT database versus hub genes that had been identified. Utilizing molecular dynamics, simulation confirmed that prioritized docked complexes with low binding energies were stable.

MeSH terms

  • Computational Biology / methods
  • Female
  • Humans
  • Juglans* / chemistry
  • Juglans* / genetics
  • Microarray Analysis
  • Molecular Docking Simulation
  • Uterine Cervical Neoplasms* / drug therapy
  • Uterine Cervical Neoplasms* / genetics

Grants and funding

PS is grateful to DBT grant no BT/PR40251/BTIS/137/11/2021 for providing the necessary infrastructure. The authors thank Jawaharlal Nehru University and the Department of Biotechnology for the facility and fellowship for the requisite support. IA is thankful to the Deanship of Scientific Research at King Khalid University, Kingdom of Saudi Arabia (RGP-2/286/44) for their support. The Funders has equally contributed in the conceptual designing, data acquisition, analysis and interpretation of the data, decision to publish and drafting of the manuscript, editing and supervision.