换一批
换一批Deciphering the crucial molecular properties of a series of Benzothiazole Hydrazone inhibitors that targets anti-apoptotic Bcl-xL protein.
作者：
关键词
3D-QSAR modelAAP: Anti-apoptotic proteinBH: Benzothiazole Hydrazone inhibitorsBcl2: B-Cell lymphocytesBenzothiazole Hydrazone inhibitorsCPH: Common Pharmacophore HypothesisEF: Enrichment FactorMD: Molecular Dynamics SimulationsMM-PB/GBSA: Molecular Mechanics-Poisson Boltzmann/Generalized Born Solvent AccessibilityPAP: Pro-apoptotic peptidesPLS : Partial Least squaredQSAR: Quantitative Structure Activity RelationshipRIE: Robust Initial EnhancementROC: Receiver Operator Characteristicsanti-apoptotic proteinsbinding free energy estimationmolecular dynamics simulations
主题词
细胞凋亡(Apoptosis);苯并噻唑类(Benzothiazoles);电子(Electrons);腙类(Hydrazones);氢键合(Hydrogen Bonding);亲水和疏水相互作用(Hydrophobic and Hydrophilic Interactions);最小二乘法分析(Least-Squares Analysis);分子动力学模拟(Molecular Dynamics Simulation);量化构效关系(Quantitative Structure-Activity Relationship);结果可重复性(Reproducibility of Results);热力学(Thermodynamics);bcl-X蛋白质(bcl-X Protein)
DOI
10.1080/07391102.2017.1365771
PMID
28793831
发布时间
2019-02-25
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