克里唑蒂尼
分子动力学
氢键
分子
化学
环糊精
对接(动物)
分子模型
溶剂
疏水效应
组合化学
分子结合
计算化学
立体化学
有机化学
医学
外科
护理部
胸腔积液
恶性胸腔积液
作者
Elham Mohebbi,Leila Hokmabady,Fatemeh Ravari
标识
DOI:10.1080/08927022.2023.2259493
摘要
ABSTRACTIn this work, molecular docking and molecular dynamics (MD) simulation were applied to investigate the ability of natural cyclodextrins (CDs; Alpha, Beta and Gamma Cyclodextrins) and modified CDs (hydroxypropyl, random methyl and amino Beta Cyclodextrins) to form the stable inclusion complexes (ICs) with Crizotinib, the oral small molecule kinase inhibitor as a chemotropic drug. Results of molecular docking and MD simulation studies demonstrated that Crizotinib forms stable ICs with all natural and modified CDs and in the presence of this drug, all six CDs become more rigid. The presence of Crizotinib and the release of water molecules result in a decrease in the number of hydrogen bonds between cyclodextrins (CDs) and solvent molecules within the encapsulated CDs, compared to the hydrogen bonds observed in free CDs. Additionally, HPBCD exhibited the strongest affinity for binding and established the highest quantity of hydrogen bonds with Crizotinib. Finally, all results of this paper demonstrated the potential of using this formulation to improve the bioavailability of the selected drug.KEYWORDS: Molecular dockingMolecular dynamics simulationNatural cyclodextrinsModified cyclodextrinsCrizotinib Disclosure statementNo potential conflict of interest was reported by the author(s).
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