Theoretical study of encapsulation of diethylstilbestrol drug into the inner surface of BNNT toward designing a new nanocarrier for drug delivery systems
Abstract:In this research, the encapsulation and intermolecular non-bonded interactions of an anticancer drug, Diethylstilbestrol (DES), into the inner surfaces of BNNT (8,8-12) were investigated. All Density Functional Theory (DFT) calculations were performed in a gas phase. So, this research focuses on intermolecular hydrogen bonding, van der Waals and steric interactions between active sites of the BNNT and DES by quantum theory of atom in molecule (QTAIM) theory. QTAIM and non-covalent interaction index (NCI) analy… Show more
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