Abstract
Virgin olive oil contains phenolic compounds that were potential for anti-inflammatory and cancer treatment. Computational biology is a beneficial method to understand how this compound can affect the biological process in humans. This research is conducted by the potential screening of VOO compounds, constructing the pharmacological network and enrichment, and docking simulation. The enrichment result showed that the EGFR, BRAF, MAPK1, CCND1, and MDM2 protein have multiple cancer contributions and related pathways. The docking simulation result showed that the interaction of EGFR-luteolin, BRAF-luteolin, MAPK1-luteolin, CCND1-apigenin, and MDM2-1-hydroxypinoresinol has the highest binding affinity. Further research with the in-vitro method is required to check the reliable mechanisms of each compound to their protein target.
Highlights
The virgin olive oil (VOO) is the main product of olive trees
Phrammapper web server is a platform for identifying the potential protein target from bioactive compounds with statistical method calculation include more than 7000 target pharmacophores
From Kyoto Encyclopedia of Genes and Genomes (KEGG) and Wikipathways database enrichment, five genes contribute to OCM, glioma, bladder, and prostate cancer pathways
Summary
The virgin olive oil (VOO) is the main product of olive trees (Olea europaea subs. Eureupaea). Computational network biology is a new research field that involves theory and applications to describe a molecule’s interaction on living cells; this field contributes to accelerating molecular biology, pharmacology, and genetics studies (Ni et al, 2018). Liu et al, 2010), MAPK/ERK-PDB.id 5NHH (Ward et al, 2017), and CCND1 6P6G (Guiley et al, 2019) Those target proteins were sterilized from waters and ligands using PyMOL software (available in https://pymol.org/2/). The interaction between amino acid residues and ligands in 2D view were visualized using BIOVIA DiscoveryStudio 2019 software (available in https://www.3dsbiovia.com/)
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