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

Author:

Zia Mehreen1,Parveen Shagufta1,Shafiq Nusrat1ORCID,Rashid Maryam1,Farooq Ariba2,Dauelbait Musaab3ORCID,Shahab Muhammad4,Salamatullah Ahmad Mohammad5,Brogi Simone6ORCID,Bourhia Mohammed78

Affiliation:

1. Synthetic and Natural Products Discovery (SNPD) Laboratory, Department of Chemistry, Government College Women University, Faisalabad 38000, Pakistan

2. Department of Chemistry, University of Lahore, Lahore 54000, Pakistan

3. Department of Scientific Translation, Faculty of Translation, University of Bahri, Khartoum 11111, Sudan

4. State Key Laboratories of Chemical Resources Engineering, Beijing University of Chemical Technology, Beijing 100029, P. R. China

5. Department of Food Science & Nutrition, College of Food and Agricultural Sciences, King Saud University, 11 P.O. Box 2460, Riyadh 11451, Saudi Arabia

6. Department of Pharmacy, Pisa University, Pisa 56124, Italy

7. Department of Chemistry and Biochemistry, Faculty of Medicine and Pharmacy, Ibn Zohr University, Laayoune 70000, Morocco

8. Laboratory of Chemistry-Biochemistry, Environment, Nutrition, and Health, Faculty of Medicine and Pharmacy, University Hassan II, B. P. 5696, Casablanca, Morocco

Funder

Pakistan Science Foundation

King Saud University

Publisher

American Chemical Society (ACS)

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