换一批Pharmacophore generation, atom-based 3D-QSAR, molecular docking and molecular dynamics simulation studies on benzamide analogues as FtsZ inhibitors.
第一作者：
Swayansiddha,Tripathy
第一单位：
a Department of Pharmaceutical Sciences , Utkal University, Vani Vihar , Bhubaneswar 751004 , Odisha , India .
作者：
关键词
3D-QSAR3D-QSAR?=?three-dimensional quantitative structure–activity relationshipAAE?=?average absolute errorAE?=?average errorFtsZ?=?filamentous temperature sensitive protein ZGTPaseGlide XP?=?glide extra precisionMAE?=?mean absolute errorMD?=?molecular dynamicsMIC?=?minimum inhibitory concentrationMM-GBSA?=?molecular mechanics-generalized born surface areaMPE?=?mean positive errorNNE?=?number of negative errorsNPE?=?number of positive errorsPLS?=?partial least squareQ2?=?correlation coefficient for test setR2?=?correlation coefficientRMSD?=?root-mean-square deviationRMSE?=?root-mean-square errorSD?=?standard deviationdynamics simulationmolecular dockingpharmacophore hypothesesσAE?=?standard deviation of the absolute error
医学主题词
细菌蛋白质类(Bacterial Proteins);苯甲酰胺类(Benzamides);结合部位(Binding Sites);催化域(Catalytic Domain);细胞支架蛋白质类(Cytoskeletal Proteins);抗药性, 多种, 细菌(Drug Resistance, Multiple, Bacterial);人类(Humans);氢键合(Hydrogen Bonding);亲水和疏水相互作用(Hydrophobic and Hydrophilic Interactions);配体(Ligands);分子动力学模拟(Molecular Dynamics Simulation);量化构效关系(Quantitative Structure-Activity Relationship);金黄色葡萄球菌(Staphylococcus aureus)
DOI
10.1080/07391102.2017.1384401
PMID
28938860
发布时间
2019-05-28
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