Oncoinformatic screening of the gene clusters involved in the HER2-positive breast cancer formation along with the in silico pharmacodynamic profiling of selective long-chain omega-3 fatty acids as the metastatic antagonists.

Authors

• A K M Helal Morshed
• Salauddin Al Azad
• Md Abdur Rashid Mia
• Mohammad Fahim Uddin
• Tanzila Ismail Ema
• Rukaiya Binte Yeasin
• Sanjida Ahmed Srishti
• Pallab Sarker
• Rubaita Younus Aurthi
• Farhan Jamil
• Nure Sharaf Nower Samia
• Partha Biswas
• Iffat Ara Sharmeen
• Rasel Ahmed
• Mahbuba Siddiquy
• Nurunnahar

Publication/Presentation Date

12-1-2023

Abstract

The HER2-positive patients occupy ~ 30% of the total breast cancer patients globally where no prevalent drugs are available to mitigate the frequent metastasis clinically except lapatinib and neratinib. This scarcity reinforced researchers' quest for new medications where natural substances are significantly considered. Valuing the aforementioned issues, this research aimed to study the ERBB2-mediated string networks that work behind the HER2-positive breast cancer formation regarding co-expression, gene regulation, GAMA-receptor-signaling pathway, cellular polarization, and signal inhibition. Following the overexpression, promotor methylation, and survivability profiles of ERBB2, the super docking position of HER2 was identified using the quantum tunneling algorithm. Supramolecular docking was conducted to study the target specificity of EPA and DHA fatty acids followed by a comprehensive molecular dynamic simulation (100 ns) to reveal the RMSD, RMSF, Rg, SASA, H-bonds, and MM/GBSA values. Finally, potential drug targets for EPA and DHA in breast cancer were constructed to determine the drug-protein interactions (DPI) at metabolic stages. Considering the values resulting from the combinational models of the oncoinformatic, pharmacodynamic, and metabolic parameters, long-chain omega-3 fatty acids like EPA and DHA can be considered as potential-targeted therapeutics for HER2-positive breast cancer treatment.

Volume

27

Issue

6

First Page

2651

Last Page

2672

ISSN

1573-501X

Published In/Presented At

Morshed, A. K. M. H., Al Azad, S., Mia, M. A. R., Uddin, M. F., Ema, T. I., Yeasin, R. B., Srishti, S. A., Sarker, P., Aurthi, R. Y., Jamil, F., Samia, N. S. N., Biswas, P., Sharmeen, I. A., Ahmed, R., Siddiquy, M., & Nurunnahar (2023). Oncoinformatic screening of the gene clusters involved in the HER2-positive breast cancer formation along with the in silico pharmacodynamic profiling of selective long-chain omega-3 fatty acids as the metastatic antagonists. Molecular diversity, 27(6), 2651–2672. https://doi.org/10.1007/s11030-022-10573-8

Disciplines

Medicine and Health Sciences

PubMedID

36445532

Department(s)

Fellows and Residents

Document Type

Article