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标题：Computational study of some cancer drugs as potent inhibitors of GSK3β
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作者：David Ebuka Arthur ; Adawara N. Samuel ; Stephen Ejeh 等
期刊名称：Scientific African
印刷版ISSN：2468-2276
出版年度：2020
卷号：10
页码：1-12
DOI：10.1016/j.sciaf.2020.e00612
语种：English
出版社：Elsevier
摘要：AbstractA series of known Food and Drug Administration (FDA) approved anticancer drugs were collected from the literature and docked against Glycogen synthase kinase 3β (GSKβ) receptor which has been identified in present time as a target for therapeutic anticancer agents. The compounds binding affinities (free energy of binding) were calculated after the chemical structures of the ligands were optimized and energy minimised within the binding pockets’ of the receptor GSKβ, which hasthe protein data bank identification of 3L1S presented in the work. SB 415286 was identified as the best drug for inhibiting 3L1S, its binding energy was reported as -37.288 kcal, but its significant hydrogen bond contribution given as -7.269 kcal which eclipsed all other calculated for this study, was notable. The nature of this interaction was further explored by correlating the binding affinities of the compounds with their molecular descriptors and developing realistic mathematical models using both linear and non linear regression techniques.
关键词：KeywordsSBDDMolecular dockingBinding energyHydrophobic interactionHydrogen interactionDrug