DFT and molecular simulation validation of the binding activity of PDEδ inhibitors for repression of oncogenic k-Ras

• Taghreed A. Majrashi,

  Roles Conceptualization, Data curation, Funding acquisition, Writing – original draft

  Affiliation Department of Pharmacognosy, College of Pharmacy, King Khalid University, Asir, Saudi Arabia

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• Ahmed Sabt ,

  Roles Conceptualization, Data curation, Formal analysis, Writing – original draft

  * E-mail: sabt.nrc@gmail.com (AS); wagdy2000@gmail.com (WME)

  Affiliation Chemistry of Natural Compounds Department, Pharmaceutical and Drug Industries Research Institute, National Research Centre, Dokki, Cairo, Egypt

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• Hadia Almahli,

  Roles Data curation, Methodology, Validation, Writing – original draft

  Affiliation Department of Chemistry, University of Cambridge, Cambridge, United Kingdom

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• Mahmoud A. El Hassab,

  Roles Formal analysis, Methodology, Software, Validation, Visualization, Writing – original draft

  Affiliation Faculty of Pharmacy, Department of Medicinal Chemistry, King Salman International University (KSIU), South Sinai, Egypt

  https://orcid.org/0000-0002-6795-4816

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• Mahmoud A. Noamaan,

  Roles Methodology, Software, Visualization

  Affiliation Faculty of Science, Mathematics Department, Cairo University, Giza, Egypt

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• Eslam B. Elkaeed,

  Roles Data curation, Resources, Visualization, Writing – review & editing

  Affiliation Department of Pharmaceutical Sciences, College of Pharmacy, AlMaarefa University, Ad Diriyah, Riyadh, Saudi Arabia

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• Mohamed Farouk Hamissa,

  Roles Data curation, Investigation, Methodology, Writing – review & editing

  Affiliations Medicinal and Pharmaceutical Chemistry Department, Pharmaceutical and Drug Industries Research Division, National Research Centre, Dokki, Giza, Egypt, Institute of Organic Chemistry and Biochemistry, Academy of Sciences, Prague, Czech Republic

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• Abdalkareem Nael Maslamani,

  Roles Formal analysis, Methodology, Visualization, Writing – review & editing

  Affiliation Faculty of Medicine, Cairo University, Cairo, Egypt

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• Moataz A. Shaldam,

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

  Affiliation Faculty of Pharmacy, Department of Pharmaceutical Chemistry, Kafrelsheikh University, Kafrelsheikh, Egypt

  https://orcid.org/0000-0002-0420-4364

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• Wagdy M. Eldehna

  Roles Formal analysis, Project administration, Supervision, Validation, Writing – review & editing

  * E-mail: sabt.nrc@gmail.com (AS); wagdy2000@gmail.com (WME)

  Affiliation Faculty of Pharmacy, Department of Pharmaceutical Chemistry, Kafrelsheikh University, Kafrelsheikh, Egypt

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