Structure-based pharmacophore modeling, high-throughput screening, and molecular dynamics identify a novel DrugBank-derived HIV-1 protease inhibitor

• Ali Sultan Khazaal Nazal,

  Roles Data curation, Formal analysis, Investigation, Software, Writing – original draft, Writing – review & editing

  Affiliation Department of Biochemistry, Faculty of Science, Kashan State University, Kashan, Iran

  ⨯
• Amjed Majid Rashid Alrashedi ,

  Roles Conceptualization, Data curation, Methodology, Project administration, Software, Supervision, Validation, Visualization, Writing – original draft, Writing – review & editing

  * E-mail: amjad93majid11@gmail.com

  Affiliation Department of Biochemistry, Faculty of Science, Kashan State University, Kashan, Iran

  https://orcid.org/0009-0006-2597-9480

  ⨯
• Lamia Abdultef Risan Al-Iessa,

  Roles Investigation, Resources, Software, Validation, Writing – original draft, Writing – review & editing

  Affiliation Department of Chemistry, Faculty of Sciences, Kufa University, Najaf Al-Ashraf, Iraq

  ⨯
• Mustafa Abdulkadhim Hussein Ali Rabeea

  Roles Formal analysis, Resources, Validation, Writing – original draft, Writing – review & editing

  Affiliation Department of Chemistry, Faculty of Sciences, Kufa University, Najaf Al-Ashraf, Iraq

  ⨯