The binding modes of brazilin and hematein from Caesalpinia sappan L. to Cutibacterium acnes lipase: Simulation studies

• Maneenuch Pengsawang,

  Roles Data curation, Formal analysis, Investigation, Methodology, Validation, Visualization, Writing – original draft, Writing – review & editing

  Affiliation Faculty of Science, Department of Chemistry, Kasetsart University, Chatuchak, Bangkok, Thailand

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• Borvornwat Toviwek,

  Roles Formal analysis, Investigation, Methodology

  Affiliation Faculty of Science, Department of Chemistry, Kasetsart University, Chatuchak, Bangkok, Thailand

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• Winyoo Sangthong,

  Roles Formal analysis, Investigation, Methodology

  Affiliation Center for Advanced Studies in Nanotechnology for Chemical, Food and Agricultural Industries, KU Institute for Advanced Studies, Kasetsart University, Bangkok, Thailand

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• Apaporn Boonmee,

  Roles Methodology, Resources

  Affiliations Department of Chemistry, Faculty of Science and Technology, Rambhai Barni Rajabhat University, Chanthaburi, Thailand, Herbal Product for Health and Beauty Research and Development Center, Rambhai Barni Rajabhat University, Chanthaburi, Thailand

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• Phoom Chairatana ,

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

  * Co-corresponding authors: E-mail: phoom.cha@mahidol.ac.th (PC); fsciprpo@ku.ac.th (PP)

  Affiliation Department of Microbiology, Faculty of Medicine Siriraj Hospital, Mahidol University, Bangkok, Thailand

  https://orcid.org/0000-0002-3325-1899

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• Prapasiri Pongprayoon

  Roles Conceptualization, Data curation, Funding acquisition, Methodology, Supervision, Validation, Visualization, Writing – original draft, Writing – review & editing

  * Co-corresponding authors: E-mail: phoom.cha@mahidol.ac.th (PC); fsciprpo@ku.ac.th (PP)

  Affiliations Faculty of Science, Department of Chemistry, Kasetsart University, Chatuchak, Bangkok, Thailand, Center for Advanced Studies in Nanotechnology for Chemical, Food and Agricultural Industries, KU Institute for Advanced Studies, Kasetsart University, Bangkok, Thailand

  https://orcid.org/0000-0002-1472-8241

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