Targeting necroptosis in MCF-7 breast cancer cells: In Silico insights into 8,12-dimethoxysanguinarine from Eomecon Chionantha through molecular docking, dynamics, DFT, and MEP studies

Maram B. Alhawarri; Mohammad G. Al-Thiabat; Amit Dubey; Aisha Tufail; Katreen Banisalman; Ghazi A. Al Jabal; Eman Alkasasbeh; Esra’a Ibrahim Al-Trad; Bilal Harieth Alrimawi

doi:10.1371/journal.pone.0313094

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Peer-reviewed

Research Article

Targeting necroptosis in MCF-7 breast cancer cells: In Silico insights into 8,12-dimethoxysanguinarine from Eomecon Chionantha through molecular docking, dynamics, DFT, and MEP studies

Maram B. Alhawarri ,

Roles Conceptualization, Methodology, Writing – original draft

* E-mail: M.hawarri@jadara.edu.jo

Affiliation Faculty of Pharmacy, Department of Pharmacy, Jadara University, Irbid, Jordan

https://orcid.org/0000-0001-6708-2301

⨯
Mohammad G. Al-Thiabat,

Roles Formal analysis, Methodology, Supervision, Validation

Affiliation Michael Sayegh Faculty of Pharmacy, Aqaba University of Technology, Aqaba, Jordan
⨯
Amit Dubey,

Roles Methodology, Resources, Software

Affiliations Department of Pharmacology, Saveetha Dental College and Hospital, Saveetha Institute of Medical and Technical Sciences, Chennai, Tamil Nadu, India, Computational Chemistry and Drug Discovery Division, Quanta Calculus, Greater Noida, Uttar Pradesh, India
⨯
Aisha Tufail,

Roles Data curation, Formal analysis

Affiliation Computational Chemistry and Drug Discovery Division, Quanta Calculus, Greater Noida, Uttar Pradesh, India
⨯
Katreen Banisalman,

Roles Writing – review & editing

Affiliation Faculty of Pharmacy, Department of Pharmacy, Jadara University, Irbid, Jordan
⨯
Ghazi A. Al Jabal,

Roles Formal analysis, Investigation, Resources, Writing – review & editing

Affiliation Faculty of Pharmacy and Biomedical Sciences, Department of Medicinal Chemistry, MAHSA University, Jenjarom, Selangor, Malaysia
⨯
Eman Alkasasbeh,

Roles Writing – review & editing

Affiliation Faculty of Pharmacy, Department of Pharmacy, Jadara University, Irbid, Jordan
⨯
Esra’a Ibrahim Al-Trad,

Roles Writing – review & editing

Affiliation Faculty of Applied Medical Sciences, Department of Medical Laboratory Sciences, Al al-bayt University, Mafraq, Jordan
⨯
Bilal Harieth Alrimawi

Roles Formal analysis, Investigation, Resources, Writing – review & editing

Affiliation Michael Sayegh Faculty of Pharmacy, Aqaba University of Technology, Aqaba, Jordan
⨯

Targeting necroptosis in MCF-7 breast cancer cells: In Silico insights into 8,12-dimethoxysanguinarine from Eomecon Chionantha through molecular docking, dynamics, DFT, and MEP studies

Maram B. Alhawarri,
Mohammad G. Al-Thiabat,
Amit Dubey,
Aisha Tufail,
Katreen Banisalman,
Ghazi A. Al Jabal,
Eman Alkasasbeh,
Esra’a Ibrahim Al-Trad,
Bilal Harieth Alrimawi

Published: January 7, 2025
https://doi.org/10.1371/journal.pone.0313094

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