Computer-aided discovery of novel SmDHODH inhibitors for schistosomiasis therapy: Ligand-based drug design, molecular docking, molecular dynamic simulations, drug-likeness, and ADMET studies

• Saudatu Chinade Ja’afaru ,

  Contributed equally to this work with: Saudatu Chinade Ja’afaru, Adamu Uzairu

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

  * E-mail: sjchinade@yahoo.co.uk(SCJ); tayabmoin786@gmail.com(ATM)

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

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

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• Adamu Uzairu ,

  Contributed equally to this work with: Saudatu Chinade Ja’afaru, Adamu Uzairu

  Roles Data curation, Formal analysis, Project administration, Validation, Writing – original draft, Writing – review & editing

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

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• Sharika Hossain,

  Roles Validation, Writing – original draft, Writing – review & editing

  Affiliation Department of Pharmacy, Jahangirnagar University, Savar, Dhaka, Bangladesh

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• Mohammad Hamid Ullah,

  Roles Validation, Writing – review & editing

  Affiliation Department of Pharmacy, University of Cyberjaya Medical Science, Cyberjaya Selangor, Malaysia

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• Muhammed Sani Sallau,

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

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

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• George Iloegbulam Ndukwe,

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

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

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• Muhammad Tukur Ibrahim,

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

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

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• Imren Bayil,

  Roles Methodology, Validation, Visualization, Writing – original draft, Writing – review & editing

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

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• Abu Tayab Moin

  Roles Investigation, Methodology, Project administration, Validation, Visualization, Writing – original draft, Writing – review & editing

  * E-mail: sjchinade@yahoo.co.uk(SCJ); tayabmoin786@gmail.com(ATM)

  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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