A drug design strategy based on molecular docking and molecular dynamics simulations applied to development of inhibitor against triple-negative breast cancer by Scutellarein derivatives

• Shopnil Akash ,

  Roles Conceptualization, Data curation, Formal analysis, Investigation, Methodology, Validation, Writing – original draft

  * E-mail: shopnil.ph@gmail.com (SA); rohitsharma@bhu.ac.in (RS)

  Affiliation Department of Pharmacy, Faculty of Allied Health Sciences, Daffodil International University, Dhaka, Bangladesh

  https://orcid.org/0000-0003-1751-705X

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• Farjana Islam Aovi,

  Roles Data curation, Investigation, Resources, Writing – original draft

  Affiliation Department of Pharmacy, Faculty of Allied Health Sciences, Daffodil International University, Dhaka, Bangladesh

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• Md. A. K. Azad,

  Roles Data curation, Formal analysis, Investigation, Methodology, Visualization

  Affiliation Department of Pharmacy, Faculty of Allied Health Sciences, Daffodil International University, Dhaka, Bangladesh

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• Ajoy Kumer,

  Roles Data curation, Methodology, Resources, Validation, Writing – original draft

  Affiliation Laboratory of Computational Research for Drug Design and Material Science, Department of Chemistry, European University of Bangladesh, Dhaka, Bangladesh

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• Unesco Chakma,

  Roles Data curation, Formal analysis, Investigation, Software, Validation

  Affiliation School of Electronic Science and Engineering, Southeast University, Nanjing, China

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• Md. Rezaul Islam,

  Roles Formal analysis, Resources, Software, Validation, Visualization

  Affiliation Department of Pharmacy, Faculty of Allied Health Sciences, Daffodil International University, Dhaka, Bangladesh

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• Nobendu Mukerjee,

  Roles Formal analysis, Investigation, Resources, Writing – review & editing

  Affiliations Center for Global Health Research, Saveetha Medical College and Hospital, Saveetha Institute of Medical and Technical Sciences, Chennai, India, Department of Microbiology, West Bengal State University, West Bengal, Kolkata, India

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• Md. Mominur Rahman,

  Roles Investigation, Methodology, Validation, Visualization

  Affiliation Department of Pharmacy, Faculty of Allied Health Sciences, Daffodil International University, Dhaka, Bangladesh

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• Imren Bayıl,

  Roles Investigation, Methodology, Validation, Visualization

  Affiliation Department of Bioinformatics and Computational Biology, Gaziantep University, Gaziantep, Turkey

  https://orcid.org/0000-0001-8613-6539

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• Summya Rashid,

  Roles Investigation, Validation, Visualization

  Affiliation Department of Pharmacology and Toxicology, College of Pharmacy, Prince Sattam Bin Abdulaziz University, Al-Kharj, Saudi Arabia

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• Rohit Sharma

  Roles Supervision, Writing – review & editing

  * E-mail: shopnil.ph@gmail.com (SA); rohitsharma@bhu.ac.in (RS)

  Affiliation Department of Rasa Shastra and Bhaishajya Kalpana, Faculty of Ayurveda, Institute of Medical Science, Banaras Hindu University, Varanasi, India

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