A computational approach to identify phytochemicals as potential inhibitor of acetylcholinesterase: Molecular docking, ADME profiling and molecular dynamics simulations

• Mahir Azmal,

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

  Affiliation Department of Biochemistry and Molecular Biology, Shahjalal University of Science and Technology, Sylhet, Bangladesh

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• Md. Sahadot Hossen,

  Roles Data curation, Formal analysis, Investigation

  Affiliation Department of Biochemistry and Molecular Biology, Shahjalal University of Science and Technology, Sylhet, Bangladesh

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• Md. Naimul Haque Shohan,

  Roles Formal analysis, Investigation

  Affiliation Department of Biochemistry and Molecular Biology, Shahjalal University of Science and Technology, Sylhet, Bangladesh

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• Rashid Taqui,

  Roles Conceptualization, Validation

  Affiliation Department of Biochemistry and Molecular Biology, Shahjalal University of Science and Technology, Sylhet, Bangladesh

  https://orcid.org/0000-0003-4207-3008

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• Abbeha Malik ,

  Roles Formal analysis, Investigation, Methodology, Software, Supervision, Validation

  * E-mail: abbeha.malik@iub.edu.pk (AM); aghosh-bmb@sust.edu (AG)

  Affiliation Department of Bioinformatics, Institute of Biochemistry, Biotechnology and Bioinformatics, The Islamia University of Bahawalpur, Punjab, Pakistan

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• Ajit Ghosh

  Roles Conceptualization, Funding acquisition, Methodology, Supervision, Visualization, Writing – review & editing

  * E-mail: abbeha.malik@iub.edu.pk (AM); aghosh-bmb@sust.edu (AG)

  Affiliation Department of Biochemistry and Molecular Biology, Shahjalal University of Science and Technology, Sylhet, Bangladesh

  https://orcid.org/0000-0001-9045-3916

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