Unveiling potent inhibitors for schistosomiasis through ligand-based drug design, molecular docking, molecular dynamics simulations and pharmacokinetics predictions

• Saudatu Chinade Ja’afaru ,

  Roles Conceptualization, Formal analysis, Methodology, Resources, Software, Validation, Visualization, Writing – original draft

  * E-mail: sjchinade@yahoo.co.uk (SCJ); nurul_ustc@yahoo.com (NA); tayabmoin786@gmail.com (ATM); moniruzzaman.mollah@auw.edu.bd (AKMMM)

  Affiliations Department of Chemistry Ahmadu Bello University Zaria, Zaria, Nigeria, Department of Chemistry, Aliko Dangote University of Science and Technology, Wudil, Kano, Nigeria

  https://orcid.org/0009-0006-9261-4641

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• Adamu Uzairu,

  Roles Conceptualization, Supervision, Validation, Writing – review & editing

  Affiliation Department of Chemistry Ahmadu Bello University Zaria, Zaria, Nigeria

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• Imren Bayil,

  Roles Resources, Validation, Visualization, Writing – review & editing

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

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

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• Muhammed Sani Sallau,

  Roles Supervision, Validation, Writing – review & editing

  Affiliation Department of Chemistry Ahmadu Bello University Zaria, Zaria, Nigeria

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• George Iloegbulam Ndukwe,

  Roles Supervision, Validation, Writing – review & editing

  Affiliation Department of Chemistry Ahmadu Bello University Zaria, Zaria, Nigeria

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• Muhammad Tukur Ibrahim,

  Roles Software, Supervision, Validation, Writing – review & editing

  Affiliation Department of Chemistry Ahmadu Bello University Zaria, Zaria, Nigeria

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• Abu Tayab Moin ,

  Roles Formal analysis, Resources, Validation, Visualization

  * E-mail: sjchinade@yahoo.co.uk (SCJ); nurul_ustc@yahoo.com (NA); tayabmoin786@gmail.com (ATM); moniruzzaman.mollah@auw.edu.bd (AKMMM)

  Affiliation Department of Genetic Engineering and Biotechnology, Faculty of Biological Sciences, University of Chittagong, Chattogram, Bangladesh

  https://orcid.org/0000-0002-2954-3215

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• A. K. M. Moniruzzaman Mollah ,

  Roles Validation, Visualization, Writing – review & editing

  * E-mail: sjchinade@yahoo.co.uk (SCJ); nurul_ustc@yahoo.com (NA); tayabmoin786@gmail.com (ATM); moniruzzaman.mollah@auw.edu.bd (AKMMM)

  Affiliation Department of Biological Sciences, Asian University for Women (AUW), Chattogram, Bangladesh

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• Nurul Absar

  Roles Resources, Validation, Writing – review & editing

  * E-mail: sjchinade@yahoo.co.uk (SCJ); nurul_ustc@yahoo.com (NA); tayabmoin786@gmail.com (ATM); moniruzzaman.mollah@auw.edu.bd (AKMMM)

  Affiliation Department of Biochemistry and Biotechnology, Faculty of Basic Medical and Pharmaceutical Sciences, University of Science & Technology Chittagong, Khulshi, Chittagong, Bangladesh

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