Discovery of small molecular inhibitors for interleukin-33/ST2 protein-protein interaction: a virtual screening, molecular dynamics simulations and binding free energy calculations.

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作者： Tan Thanh,Mai ^[1] ; Phuc Gia,Nguyen ^[1] ; Minh-Tri,Le ^[1] ; Thanh-Dao,Tran ^[2] ; Phuong Nguyen Hoai,Huynh ^[1] ; Dieu-Thuong Thi,Trinh ^[1] ; Quoc-Thai,Nguyen ^[3] ; Khac-Minh,Thai ^[4]

作者单位： Department of Medicinal Chemistry, Faculty of Pharmacy, University of Medicine and Pharmacy at Ho Chi Minh City, Ho Chi Minh City, 700000, Vietnam. ^[1] School of Medicine, Vietnam National University Ho Chi Minh City, Ho Chi Minh City, 700000, Vietnam. ^[2] Faculty of Traditional Medicine, University of Medicine and Pharmacy at Ho Chi Minh City, Ho Chi Minh City, 700000, Vietnam. ^[3] Department of Biochemistry, Faculty of Pharmacy, University of Medicine and Pharmacy at Ho Chi Minh City, Ho Chi Minh City, 700000, Vietnam. nqthai@ump.edu.vn. ^[4] Department of Medicinal Chemistry, Faculty of Pharmacy, University of Medicine and Pharmacy at Ho Chi Minh City, Ho Chi Minh City, 700000, Vietnam. thaikhacminh@ump.edu.vn. ^[5]

关键词 Binding free energy Interleukin-33 Molecular dynamics simulations ST2 inhibitors Virtual screening

主题词配体(Ligands);分子动力学模拟(Molecular Dynamics Simulation);蛋白质结合(Protein Binding);受体, 白细胞介素1(Receptors, Interleukin-1);锌(Zinc)

DOI 10.1007/s11030-021-10359-4

PMID 35031934

发布时间 2022-10-06

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