Molecular docking assisted exploration on solubilization of poorly soluble drug remdesivir in sulfobutyl ether-tycyclodextrin

• Main Authors: Yumeng Zhang (Author), Zhouming Zhao (Author), Kai Wang (Author), Kangjie Lyu (Author), Cai Yao (Author), Lin Li (Author), Xia Shen (Author), Tengfei Liu (Author), Xiaodi Guo (Author), Haiyan Li (Author), Wenshou Wang (Author), Tsai-Ta Lai (Author)
• Format: Book
• Published: SpringerOpen, 2022-04-01T00:00:00Z.
• Subjects: article
• Online Access: Connect to this object online.

Abstract Objective To study structure-specific solubilization effect of Sulfobutyl ether-β-cyclodextrin (SBE-β-CD) on Remdesivir (RDV) and to understand the experimental clathration with the aid of quantum mechanics (QM), molecular docking and molecular dynamics (MD) calculations. Methods The experi...