Elucidating the binding mechanism of Caralluma tuberculata metabolites with type 2 diabetes targets through molecular docking and dynamics simulations

• Amir Ali ,

  Roles Investigation, Methodology, Writing – original draft, Writing – review & editing

  * E-mail: amirkhan31530@gmail.com (AL); mashwani@uaar.edu.pk (ZRM)

  Affiliations Department of Botany, PMAS Arid Agriculture University Rawalpindi, Pakistan, Department of Cell Biology, Nanoscience and Nanotechnology Ph.D. Program, Center for Research and Advanced Studies of the National Polytechnic Institute, Mexico City, Mexico, Institute of Agricultural Sciences, Autonomous University of the State of Hidalgo, Hidalgo, Mexico

  https://orcid.org/0000-0001-8436-3316

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• Zia-ur-Rehman Mashwani ,

  Roles Project administration, Resources, Supervision, Validation, Visualization

  * E-mail: amirkhan31530@gmail.com (AL); mashwani@uaar.edu.pk (ZRM)

  Affiliation Department of Botany, PMAS Arid Agriculture University Rawalpindi, Pakistan

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• Ashfaq Ahmad,

  Roles Conceptualization, Data curation, Formal analysis

  Affiliation Department of Bioinformatics, Faculty of Natural and Computational Sciences, Hazara University, Mansehra, Pakistan

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• Juan Pedro Luna-Arias,

  Roles Writing – review & editing

  Affiliation Department of Cell Biology, Nanoscience and Nanotechnology Ph.D. Program, Center for Research and Advanced Studies of the National Polytechnic Institute, Mexico City, Mexico

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• Gabriela Medina-Pérez,

  Roles Writing – review & editing

  Affiliation Institute of Agricultural Sciences, Autonomous University of the State of Hidalgo, Hidalgo, Mexico

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• Ajaz Ahmad

  Roles Writing – review & editing

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

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