Molecular modeling of highly selective CDK1 Inhibitors based on pyrazolo-pyrimidines using 3D-QSAR, docking, and molecular dynamics simulations

• Muhammad Afaq Tahir,

  Roles Data curation, Methodology, Writing – original draft

  Affiliations Institute of Pharmaceutical Sciences, university of veterinary and Animal Sciences, Lahore, Pakistan, Department of Pharmacy, Faculty of Pharmaceutical Sciences, Green International University, Lahore, Pakistan

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• Tahir Ali Chohan ,

  Roles Conceptualization, Methodology, Supervision, Validation, Writing – original draft

  * E-mail: tahir.chohan@uvas.edu.pk (TAC); aisha.qayyum86@gmail.com (AQ); khuram.ashfaq@uvas.edu.pk (KA)

  Affiliation Institute of Pharmaceutical Sciences, university of veterinary and Animal Sciences, Lahore, Pakistan

  https://orcid.org/0000-0003-1755-9671

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• Aisha Qayyum ,

  Roles Formal analysis, Project administration, Writing – review & editing

  * E-mail: tahir.chohan@uvas.edu.pk (TAC); aisha.qayyum86@gmail.com (AQ); khuram.ashfaq@uvas.edu.pk (KA)

  Affiliation Department peadiatric medicine, Fatima memorial hospital, Lahore, Pakistan

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• Abdullah Yahya Abdullah Alzahrani,

  Roles Formal analysis, Funding acquisition, Methodology, Writing – review & editing

  Affiliation Department of Chemistry, Faculty of Science, King Khalid University, Abha, Kingdom of Saudi Arabia

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• Abdullah R. Alzahrani,

  Roles Funding acquisition, Resources, Visualization, Writing – review & editing

  Affiliation Department of Pharmacology and Toxicology, Faculty of Medicine, Umm Al-Qura University, Al-Abidiyah, Makkah, Saudi Arabia

  https://orcid.org/0000-0001-7782-0574

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• Zia Ur Rehman,

  Roles Data curation, Funding acquisition, Methodology, Writing – review & editing

  Affiliations Health Research Centre, Jazan University, Jazan, Saudi Arabia, Department of Pharmaceutical Chemistry and Pharmacognosy, Faculty of Pharmacy, Jazan University, Jazan, Kingdom of Saudi Arabia

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• Abida Khan,

  Roles Conceptualization, Funding acquisition, Resources, Software, Writing – review & editing

  Affiliation Center For Health Research, Northern Border University, Arar, Saudi Arabia

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• Khuram Ashfaq

  Roles Data curation, Software, Supervision, Writing – review & editing

  * E-mail: tahir.chohan@uvas.edu.pk (TAC); aisha.qayyum86@gmail.com (AQ); khuram.ashfaq@uvas.edu.pk (KA)

  Affiliation Faculty of Pharmaceutical sciences, Lahore university of biological and Applied Sciences, Lahore, Pakistan

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