Discovery of novel RARα agonists using pharmacophore-based virtual screening, molecular docking, and molecular dynamics simulation studies

• Atefeh Ghorayshian ,

  Contributed equally to this work with: Atefeh Ghorayshian, Mahshid Danesh

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

  Affiliation Department of Cell and Molecular Biology, Faculty of Biological Science and Technology, University of Isfahan, Isfahan, Iran

  https://orcid.org/0000-0001-6376-2991

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• Mahshid Danesh ,

  Contributed equally to this work with: Atefeh Ghorayshian, Mahshid Danesh

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

  Affiliation Functional Genomics & System Biology Group, Department of Bioinformatics, Biocenter, Am Hubland, University of Wuerzburg, Wuerzburg, Germany

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• Tahereh Mostashari-Rad ,

  Roles Conceptualization, Formal analysis, Methodology, Project administration, Supervision, Writing – review & editing

  * E-mail: t.mostashari@pharm.mui.ac.ir (TMR); fassihi@pharm.mui.ac.ir (AF)

  Affiliation Department of Artificial Intelligence, Smart University of Medical Sciences, Tehran, Iran

  https://orcid.org/0000-0003-0207-5826

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• Afshin fassihi

  Roles Conceptualization, Formal analysis, Methodology, Project administration, Supervision, Writing – review & editing

  * E-mail: t.mostashari@pharm.mui.ac.ir (TMR); fassihi@pharm.mui.ac.ir (AF)

  Affiliation Department of Medicinal Chemistry, School of Pharmacy and Pharmaceutical Sciences, Isfahan University of Medical Sciences, Isfahan, Iran

  https://orcid.org/0000-0002-3897-9723

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