换一批Ligand- and structure-based in silico studies to identify kinesin spindle protein (KSP) inhibitors as potential anticancer agents.
第一作者：
Chandrasekaran,Balakumar
第一单位：
a Discipline of Pharmaceutical Sciences, College of Health Sciences , University of KwaZulu-Natal (UKZN) , Westville , Durban 4001 , South Africa.
作者：
关键词
3D, three-dimensionalADP, adenosine diphosphateAMBER, assisted model building with energy refinementATP, adenosine triphosphateCB, chembridgeCDOCKERCG, conjugate gradientDS, discovery studioGAFF, generalized amber force fieldIBP, interaction-based pharmacophore modelKSP ATPase enzyme inhibitionKSP inhibitorsKSP, kinesin spindle proteinMB, maybridgeMD, molecular dynamicsMM/GBSA, molecular mechanics/generalized Born and surface area continuum solvationMT, microtubulePDB, protein data bankRMSD, root mean square deviationRMSF, root mean square fluctuationsRoG, radius of gyrationSASA, solvent accessible surface areaSD, steepest descentmolecular dynamicspharmacophore modellingvdW, van der Waals
医学主题词
抗肿瘤药(Antineoplastic Agents);结合部位(Binding Sites);人类(Humans);配体(Ligands);模型, 分子(Models, Molecular);分子构象(Molecular Conformation);分子动力学模拟(Molecular Dynamics Simulation);分子结构(Molecular Structure);蛋白质结合(Protein Binding);量化构效关系(Quantitative Structure-Activity Relationship);结果可重复性(Reproducibility of Results)
DOI
10.1080/07391102.2017.1396255
PMID
29064326
发布时间
2021-12-04
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