Investigating the potential of Juglans regia phytoconstituents for the treatment of cervical cancer utilizing network biology and molecular docking approach.
Riya DuaTulika BhardwajIrshad AhmadPallavi SomvanshiPublished in: PloS one (2024)
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.
Keyphrases
- molecular docking
- bioinformatics analysis
- molecular dynamics simulations
- gene expression
- genome wide
- genome wide identification
- dna methylation
- heart failure
- squamous cell carcinoma
- genome wide analysis
- pregnant women
- type diabetes
- polycystic ovary syndrome
- skeletal muscle
- atrial fibrillation
- density functional theory
- young adults
- risk factors
- cardiovascular events
- risk assessment
- cell proliferation
- metabolic syndrome
- molecular dynamics
- left ventricular
- coronary artery disease
- lymph node metastasis
- estrogen receptor
- replacement therapy