Discovery of ROCK2 inhibitors through computational screening of ZINC database: Integrating pharmacophore modeling, molecular docking, and MD simulations

• Abdullah R. Alanzi ,

  Roles Conceptualization, Methodology, Supervision, Visualization, 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

  ⨯
• Abdelaaty A. Shahat,

  Roles Data curation, Formal analysis, Writing – original draft

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

  https://orcid.org/0000-0003-0456-3196

  ⨯
• Bayan Abdullah Alhaidhal,

  Roles Data curation, Formal analysis, Investigation, Visualization

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

  https://orcid.org/0009-0002-8340-4395

  ⨯
• Raghad Mohammad Aloatibi

  Roles Formal analysis, Software, Validation, Writing – review & editing

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

  ⨯