Title:In silico Molecular Modelling and Docking Studies on Kinase Inhibitors as
Potential Anti-Cancer Target in HER2-associated Breast Cancer
Volume: 20
Issue: 4
Author(s): Binni Gupta, Apoorv Tiwari, Gohar Taj, Neeraj Pal, Rashmi Malik and Sundip Kumar*
Affiliation:
- Bioinformatics Sub-DIC, Molecular
Biology & Genetic Engineering, College of Basic Science and Humanities, G.B. Pant University of Agriculture and
Technology, Pantnagar 263145, Udham Singh Nagar, Uttarakhand, India
Keywords:
Breast cancer, molecular docking, RTKs, HER2 protein, bacterial infections, estrogen hormone receptor.
Abstract: Breast cancer is one of the most frequent invasive malignancies in women globally and the
leading cause of mortality. The HER2 target is an important therapeutic option for treating breast cancer.
In the present study, efforts have been made to virtually screen the natural kinase inhibitors
through molecular docking. A total of 800 HER2 protein inhibitor compounds were selected to screen
out the potential inhibitors of the HER2 protein. The docking study demonstrated that these HER2
protein inhibitors confirm the strong binding interaction with HER2 protein based on the docking
score, indicating that kinase inhibitors can play a major role in preventing breast cancer. Among all
the inhibitors, the flavanone compound named 6-C-(3-Hydroxyisopentyl) eriodictyol, IUPAC: 2-(3, 4-
dihydroxyphenyl)-5, 7-dihydroxy-6-(3-hydroxy-3-methylbutyl)- 2, 3-dihydrochromen-4-one observed
to have the maximum docking score value of (-8.717), indicating the highest binding affinity with
HER2 protein which might serve as the promising compound for the development of a new class of
drug to combat breast cancer.
