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

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作者： Que-Huong,Tran ^[1] ; Quoc-Thai,Nguyen ^[2] ; Nguyen-Quynh-Huong,Vo ^[1] ; Tan Thanh,Mai ^[1] ; Thi-Thuy-Nga,Tran ^[1] ; Thanh-Dao,Tran ^[1] ; Minh-Tri,Le ^[2] ; Dieu-Thuong Thi,Trinh ^[1] ; Khac-Minh,Thai ^[1]

作者单位： Faculty of Pharmacy, University of Medicine and Pharmacy at Ho Chi Minh City, Ho Chi Minh City, Vietnam. ^[1] Department of Pharmaceutical Chemistry Da Nang University of Medical Technology and Pharmacy, Da Nang, Vietnam. ^[2] School of Medicine, Vietnam National University Ho Chi Minh City, Linh Trung Ward., Thu Duc Dist., Ho Chi Minh City, Vietnam. ^[3] Faculty of Traditional Medicine, University of Medicine and Pharmacy at Ho Chi Minh City, Ho Chi Minh City, Vietnam. ^[4]

主题词人类(Humans);白细胞介素6(Interleukin-6);配体(Ligands);分子动力学模拟(Molecular Dynamics Simulation);受体, 白细胞介素6(Receptors, Interleukin-6)

DOI 10.1371/journal.pone.0266632

PMID 35385549

发布时间 2022-06-21

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