Hi everyone, I am excited to share you one of my recently accepted research publication title: "Computational Evaluation of Bioactive Compounds from Colocasia affinis Schott as a Novel EGFR Inhibitor for Cancer Treatment" The research was just accepted in cancer informatics journal. In this research, we explore the bioactive compound in Colocasia affinis Schott and test its anticancer activities computationally
5 most active compound were tested and they are:
myricetin
Rosmarinic acid
Kaemferol
Transferulic acid
P-coumaric acid
The compounds were docked to the target protein and the results showed that
All the tested compound showed high bioactivity against the tested cell line and they are more effective than the reference drug "gefitinib"
Density functional theory was employed to correlate the molecular properties of these compounds with their bioactivity and the parameters determined here are the Highest occupied molecular orbital (HOMO), Lowest unoccupied molecular orbital(LUMO), band gaps and so on. HOMO is the site in molecule in which there's high probability of finding electron I.e the electron rich site(Nucleophile) while LUMO is the site where theres low probability of finding electron I.e electron deficient orbital(electrophile). High HOMO value indicate that electron will be able to flow to the site with Low LUMO. And this kind of electron movement determine the reactivity of molecule toward the target receptor. Other parameters determined are ionization energy, electron affinity, and electronegativity .
Also, absorption, distribution ,metabolic excretion and toxicity of these compounds in the body was done.
The journal can b access via the link below for further reading
https://journals.sagepub.com/doi/full/10.1177/11769351211049244
Thank you all
Ipinloju Nureni