Anti-inflammatory biomolecular activity of chlorinated-phenyldiazenyl-naphthalene-2-sulfonic acid derivatives: perception from DFT, molecular docking, and molecular dynamic simulation.

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作者： Akaninyene D,Udoikono ^[1] ; Ernest C,Agwamba ^[2] ; Hitler,Louis ^[1] ; Innocent,Benjamin ^[3] ; Iqrar,Ahmad ^[1] ; Emmanuel U,Ejiofor ^[2] ; Eze F,Ahuekwe ^[1] ; Kelechi,Chukwuemeka ^[4] ; Adedapo S,Adeyinka ^[1] ; Harun M,Patel ^[3] ; Amanda-Lee,Manicum ^[1] ; Moses,Edim ^[4]

作者单位： Computational and Bio-Simulation Research Group, University of Calabar, Calabar, Nigeria. ^[1] Department of Pure and Applied Chemistry, Faculty of Physical Sciences, University of Calabar, Calabar, Nigeria. ^[2] Department of Chemical Sciences, Clifford University Owerrinta, Nigeria. ^[3] Department of Biological Sciences, Covenant University, Ota, Nigeria. ^[4] Research Centre for Synthesis and Catalysis, Department of Chemical Sciences, University of Johannesburg, Johannesburg, South Africa. ^[5] Division of Computer-Aided Drug Design, Department of Pharmaceutical Chemistry, R. C. Patel Institute of Pharmaceutical Education and Research, Shirpur, Maharashtra, India. ^[6] Department of Chemistry, Tshwane University of Technology, Pretoria, South Africa. ^[7] Cross River State University of Technology, Calabar, Nigeria. ^[8]

关键词 Anti-inflammation DFT MD simulation cyclooxygenases in-vitro molecular docking

主题词动物(Animals);分子动力学模拟(Molecular Dynamics Simulation);谱学, 傅里叶变换红外(Spectroscopy, Fourier Transform Infrared);消炎药(Anti-Inflammatory Agents);知觉(Perception);哺乳动物(Mammals)

DOI 10.1080/07391102.2022.2153414

PMID 36519503

发布时间 2023-11-01

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