换一批
换一批Computational study of the binding mechanism between farnesoid X receptor α and antagonist N-benzyl-N-(3-(tertbutyl)-4-hydroxyphenyl)-2,6-dichloro-4-(dimethylamino) benzamide.
作者：
关键词
6ECDCA: 6α-ethyl-chenodeoxycholic acidAF1: activation function 1DBD: DNA-binding domainFXRαFXRα: farnesoid X receptor αGAFF: general amber force fieldLBD: ligand-binding domainMD: molecular dynamicsMM: molecular mechanicsMM–GBSA: molecular mechanics–generalized born surface areaNDBNDB: N-benzyl-N-(3-(tertbutyl)-4-hydroxyphenyl)-2,6-dichloro-4-(dimethylamino)PCA: principal component analysisRESP: restrained electrostatic potentialRMSD: root-mean-square deviationRMSF: root-mean-square fluctuationRXRα: retinoid X receptor αantagonistbenzamidebinding free energy calculationmolecular dynamics simulation
主题词
算法(Algorithms);氨基酸类(Amino Acids);苯甲酰胺类(Benzamides);结合部位(Binding Sites);药物发现(Drug Discovery);人类(Humans);分子动力学模拟(Molecular Dynamics Simulation);蛋白质结合(Protein Binding);蛋白质多聚化(Protein Multimerization);受体, 胞质和核(Receptors, Cytoplasmic and Nuclear);构效关系(Structure-Activity Relationship)
DOI
10.1080/07391102.2018.1462735
PMID
29633919
发布时间
2020-05-11
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