Exploring Citrus sinensis Phytochemicals as Potential Inhibitors for Breast Cancer Genes BRCA1 and BRCA2 Using Pharmacophore Modeling, Molecular Docking, MD Simulations, and DFT Analysis.

Mehreen ZiaShagufta ParveenNusrat ShafiqMaryam RashidAriba FarooqMusaab DauelbaitMuhammad ShahabAhmad Mohammad SalamatullahSimone BrogiMohammed Bourhia

Published in: ACS omega (2024)

This multistep screening of phytochemicals revealed high-reliability antagonists of breast cancer by 3D-QSAR using flare, docking analysis, and DFT studies. The present study helps in providing a proper guideline for the development of novel inhibitors of BRCA1 and BRCA2.

Keyphrases

molecular docking
molecular dynamics
molecular dynamics simulations
breast cancer risk
density functional theory
gene expression
genome wide
single cell
transcription factor
genome wide identification
human health