Exploration of African natural products as VP35 inhibitors to combat Marburg virus infection: Molecular docking, molecular dynamics, and quantum mechanical computations

• Alaa H. M. Abdelrahman ,

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

  * E-mail: a.abdelrahman@compchem.net (AHMA); m.ibrahim@compchem.net (MAAI)

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

  https://orcid.org/0000-0003-3527-0126

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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

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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

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• Mahmoud A. A. Ibrahim

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

  * E-mail: a.abdelrahman@compchem.net (AHMA); m.ibrahim@compchem.net (MAAI)

  Affiliations Computational Chemistry Laboratory, Chemistry Department, Faculty of Science, Minia University, Minia, Egypt, Department of Engineering, College of Engineering and Technology, University of Technology and Applied Sciences, Nizwa, Sultanate of Oman, School of Health Sciences, University of KwaZulu-Natal, Westville Campus, Durban, South Africa

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

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