Repurposing of drug candidates against Epstein–Barr virus: Virtual screening, docking computations, molecular dynamics, and quantum mechanical study

• Mahmoud A. A. Ibrahim ,

  Roles Conceptualization, Methodology, Project administration, Resources, Software, Supervision, Writing – review & editing

  * E-mail: m.ibrahim@compchem.net (MAAI); t.shoeib@aucegypt.edu (TS)

  Affiliations Computational Chemistry Laboratory, Chemistry Department, Faculty of Science, Minia University, Minia, Egypt, School of Health Sciences, University of KwaZulu-Natal, Westville Campus, Durban, South Africa

  https://orcid.org/0000-0003-4819-2040

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• Alaa M. A. Hassan,

  Roles Data curation, Formal analysis, Investigation, Visualization, Writing – original draft

  Affiliation Computational Chemistry Laboratory, Chemistry Department, Faculty of Science, Minia University, Minia, Egypt

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• Eslam A. R. Mohamed,

  Roles Investigation, Methodology, Writing – review & editing

  Affiliation Computational Chemistry Laboratory, Chemistry Department, Faculty of Science, Minia University, Minia, Egypt

  https://orcid.org/0000-0002-0314-0725

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• Gamal A. H. Mekhemer,

  Roles Supervision, Writing – review & editing

  Affiliation Computational Chemistry Laboratory, Chemistry Department, Faculty of Science, Minia University, Minia, Egypt

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• Peter A. Sidhom,

  Roles Methodology, Writing – review & editing

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

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• Mohamed A. El-Tayeb,

  Roles Resources, Writing – review & editing

  Affiliation Department of Botany and Microbiology, College of Science, King Saud University, Riyadh, Saudi Arabia

  https://orcid.org/0000-0001-8635-2696

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• Shahzeb Khan,

  Roles Investigation, Writing – review & editing

  Affiliation Centre for Pharmaceutical Engineering Science, Faculty of Life Science, School of Pharmacy and Medical Sciences, University of Bradford, Bradford, United Kingdom

  https://orcid.org/0000-0002-3464-5435

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• Tamer Shoeib ,

  Roles Conceptualization, Resources, Writing – review & editing

  * E-mail: m.ibrahim@compchem.net (MAAI); t.shoeib@aucegypt.edu (TS)

  Affiliation Department of Chemistry, The American University in Cairo, New Cairo, Egypt

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• Mahmoud E. S. Soliman,

  Roles Investigation, Writing – review & editing

  Affiliation Molecular Bio-Computation and Drug Design Laboratory, School of Health Sciences, University of KwaZulu-Natal, Westville Campus, Durban, South Africa

  https://orcid.org/0000-0002-8711-7783

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• Alaa H. M. Abdelrahman

  Roles Investigation, Methodology, Project administration, Writing – review & editing

  Affiliation Computational Chemistry Laboratory, Chemistry Department, Faculty of Science, Minia University, Minia, Egypt

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