In silico exploration of PD-L1 binding compounds: Structure-based virtual screening, molecular docking, and MD simulation

• Abdullah Alanzi ,

  Roles Conceptualization, Supervision, Validation, 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

  ⨯
• Ashaimaa Y. Moussa,

  Roles Data curation, Formal analysis, Methodology

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

  ⨯
• Ramzi A. Mothana,

  Roles Software, Visualization, Writing – original draft

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

  ⨯
• Munawar Abbas,

  Roles Methodology, Software, Writing – original draft

  Affiliation College of Food Science and Technology, Henan University of Technology, Zhengzhou, Henan, China

  ⨯
• Ijaz Ali

  Roles Validation, Visualization, Writing – review & editing

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

  ⨯