Open AccessSynthesis And Molecular Docking Of Some Amic Acid Targeting Breast Cancer
Author(s) -
Amina Majeed Hassan,
Adil Muala Dhumad,
Rafid H. AlAsadi,
Ahmed Majeed Jassem
Publication year - 2020
Publication title -
iop conference series. materials science and engineering
Language(s) - English
Resource type - Journals
eISSN - 1757-899X
pISSN - 1757-8981
DOI - 10.1088/1757-899x/928/5/052022
Subject(s) - protein data bank (rcsb pdb) , docking (animal) , chemistry , hydrogen bond , virtual screening , stereochemistry , proton nmr , human breast , computational chemistry , molecule , molecular dynamics , breast cancer , organic chemistry , biology , cancer , medicine , nursing , genetics
In this study, we synthesized and investigated interactions between three amic acid analogs and HER2( 3PP0) by using virtual screening based on molecular docking to find potential compounds against HER2. The structures of the synthesized compounds were characterized based on a 1 HNMR, 13 CNMR, FT-IR and mass spectroscopy. The density function theory (DFT) calculation at the B3LYP method with 6-311++G(d,p) basis set are used to investigate the electronic structure and optimized geometrical structure of the mentioned compounds. Molecular docking against human epidermal growth factor receptor 2 (HER2) (PDB:3PP0) showed that compounds bind to the HER2. Binding involves hydrogen bonding for each compounds. The results revealed that the newly designed amic acid derivatives exhibited significant inhibition with HER2 exhibit anti breast cancer activity.