article · ACS Omega

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

Mehreen Zia
Simone Brogi
Ahmad Mohammad Salamatullah
Nusrat Shafiq
Musaab Dauelbait
Maryam Rashid
Muhammad Shahab
Shagufta Parveen
Ariba Farooq
Mohammed Bourhia

202416 citationsOpen accessHassan II University Casablanca

Abstract

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.

Research topics

Computational Drug Discovery Methods
Cancer Mechanisms and Therapy
Synthesis and biological activity

Sustainable Development Goals

Good Health and Well-being

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DOI: 10.1021/acsomega.3c05098

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