Structure-based 3D-Pharmacophore modeling to discover novel interleukin 6 inhibitors: An in silico screening, molecular dynamics simulations and binding free energy calculations

• Que-Huong Tran,

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

  Affiliations Faculty of Pharmacy, University of Medicine and Pharmacy at Ho Chi Minh City, Ho Chi Minh City, Vietnam, Department of Pharmaceutical Chemistry Da Nang University of Medical Technology and Pharmacy, Da Nang, Vietnam

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• Quoc-Thai Nguyen ,

  Roles Data curation, Funding acquisition, Project administration, Supervision, Writing – original draft, Writing – review & editing

  * E-mail: nqthai@ump.edu.vn (QTN); thuong.ttd@ump.edu.vn (DTTT); thaikhacminh@ump.edu.vn, thaikhacminh@gmail.com (KMT)

  Affiliation Faculty of Pharmacy, University of Medicine and Pharmacy at Ho Chi Minh City, Ho Chi Minh City, Vietnam

  https://orcid.org/0000-0001-6315-2974

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• Nguyen-Quynh-Huong Vo,

  Roles Formal analysis, Investigation, Software, Visualization, Writing – original draft

  Affiliation Faculty of Pharmacy, University of Medicine and Pharmacy at Ho Chi Minh City, Ho Chi Minh City, Vietnam

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• Tan Thanh Mai,

  Roles Funding acquisition, Investigation, Resources, Visualization, Writing – original draft

  Affiliation Faculty of Pharmacy, University of Medicine and Pharmacy at Ho Chi Minh City, Ho Chi Minh City, Vietnam

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• Thi-Thuy-Nga Tran,

  Roles Formal analysis, Investigation, Validation, Visualization, Writing – original draft

  Affiliations Faculty of Pharmacy, University of Medicine and Pharmacy at Ho Chi Minh City, Ho Chi Minh City, Vietnam, Department of Pharmaceutical Chemistry Da Nang University of Medical Technology and Pharmacy, Da Nang, Vietnam

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• Thanh-Dao Tran,

  Roles Methodology, Resources, Supervision, Validation, Writing – original draft

  Affiliation Faculty of Pharmacy, University of Medicine and Pharmacy at Ho Chi Minh City, Ho Chi Minh City, Vietnam

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• Minh-Tri Le,

  Roles Data curation, Formal analysis, Funding acquisition, Project administration, Resources, Writing – original draft

  Affiliations Faculty of Pharmacy, University of Medicine and Pharmacy at Ho Chi Minh City, Ho Chi Minh City, Vietnam, School of Medicine, Vietnam National University Ho Chi Minh City, Linh Trung Ward., Thu Duc Dist., Ho Chi Minh City, Vietnam

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• Dieu-Thuong Thi Trinh ,

  Roles Funding acquisition, Methodology, Resources, Software, Supervision, Validation, Visualization, Writing – original draft, Writing – review & editing

  * E-mail: nqthai@ump.edu.vn (QTN); thuong.ttd@ump.edu.vn (DTTT); thaikhacminh@ump.edu.vn, thaikhacminh@gmail.com (KMT)

  Affiliation Faculty of Traditional Medicine, University of Medicine and Pharmacy at Ho Chi Minh City, Ho Chi Minh City, Vietnam

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• Khac-Minh Thai

  Roles Conceptualization, Funding acquisition, Methodology, Resources, Software, Supervision, Writing – original draft, Writing – review & editing

  * E-mail: nqthai@ump.edu.vn (QTN); thuong.ttd@ump.edu.vn (DTTT); thaikhacminh@ump.edu.vn, thaikhacminh@gmail.com (KMT)

  Affiliation Faculty of Pharmacy, University of Medicine and Pharmacy at Ho Chi Minh City, Ho Chi Minh City, Vietnam

  https://orcid.org/0000-0002-5279-9614

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