Integration of pharmacophore-based virtual screening, molecular docking, ADMET analysis, and MD simulation for targeting EGFR: A comprehensive drug discovery study using commercial databases

• Abdullah R. Alanzi ,

  Roles Conceptualization, Investigation, Supervision, Writing – review & editing

  * E-mail: aralonazi@ksu.edu.sa

  Affiliation Department of Pharmacognosy, College of Pharmacy, King Saud University, Riyadh, Saudi Arabia

  https://orcid.org/0009-0000-2565-6573

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• Ashaimaa Y. Moussa,

  Roles Data curation, Methodology, Writing – original draft

  Affiliation Faculty of Pharmacy, Department of Pharmacognosy, Ain-Shams University, Cairo, Egypt

  https://orcid.org/0000-0001-7818-3319

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• Mohammed S. Alsalhi,

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

  Affiliation Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, Riyadh, Saudi Arabia

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• Tayyab Nawaz,

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

  Affiliation Department of Mathematics, University of Illinois at Urbana Champaign, Champaign, IL, United States of America

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• Ijaz Ali

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

  Affiliation Centre for Applied Mathematics and Bioinformatics (CAMB), Gulf University for Science and Technology, Hawally, Kuwait

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