Structure-based virtual screening, molecular docking, and MD simulation studies: An in-silico approach for identifying potential MBL inhibitors

• Emira Noumi ,

  Roles Conceptualization, Methodology, Project administration, Writing – original draft, Writing – review & editing

  * E-mail: eb.noumi@uoh.edu.sa

  Affiliations Department of Biology, College of Science, University of Ha’il, Hail, Saudi Arabia, Medical and Diagnostic Research Centre, University of Ha’il, Hail, Saudi Arabia

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• Mejdi Snoussi,

  Roles Conceptualization, Validation, Writing – original draft, Writing – review & editing

  Affiliations Department of Biology, College of Science, University of Ha’il, Hail, Saudi Arabia, Medical and Diagnostic Research Centre, University of Ha’il, Hail, Saudi Arabia

  https://orcid.org/0000-0002-2309-2601

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• Nouha Bouali,

  Roles Formal analysis, Validation, Writing – original draft

  Affiliations Department of Biology, College of Science, University of Ha’il, Hail, Saudi Arabia, Medical and Diagnostic Research Centre, University of Ha’il, Hail, Saudi Arabia

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• Mamdouh M. Alshammari,

  Roles Formal analysis, Validation, Visualization

  Affiliation Department of Biology, College of Science, University of Ha’il, Hail, Saudi Arabia

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• Hisham N. Altayb,

  Roles Conceptualization, Formal analysis, Methodology, Project administration, Software, Writing – original draft, Writing – review & editing

  Affiliations Department of Biochemistry, Faculty of Science, King Abdulaziz University, Jeddah, Saudi Arabia, Faculty of Medical Laboratory Science, Sudan University of Science and Technology, Khartoum, Sudan

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• Muhammad Afzal,

  Roles Conceptualization, Methodology, Software, Writing – original draft, Writing – review & editing

  Affiliation Department of Pharmaceutical Sciences, Batterjee Medical College, Pharmacy Program, Jeddah, Saudi Arabia

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• Vincenzo De Feo

  Roles Conceptualization, Project administration, Supervision, Validation

  Affiliation Department of Pharmacy, University of Salerno, Salerno, Italy

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