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صفحه اصلی
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بیست و نهمین کنفرانس شیمی آلی ایران
A molecular dynamics (MD) study on the ether functionalized COF42 as temperature-sensitive drug delivery system for taxol anti-cancer drug
نویسندگان :
Sara Mobashsheraghdam ( دانشگاه تبریز ) , Rahim Ghadari ( دانشگاه تبریز )
کلید واژه ها :
covalent organic frameworks،drug delivery،molecular dynamics،anti-cancer
چکیده مقاله :
The covalent organic frameworks (COFs) are very useful materials in nanotechnology, research and other industries due to their inherent porosity and high-level porosity, biocompatibility, high sustainability, multidimensional structure, post-synthesis and other benefits. In such a way, the applications of COFs continue from gas storage and separation to smart drug delivery and are increasing day by day [1]. In this work, a molecular dynamics (MD) study of a temperature-sensitive smart drug delivery system based on the two-dimensional COF42 functionalized with ether groups, as a carrier of the anticancer drug taxol, was performed. MD simulations were performed at 298.15, 310.15, 315.15, and 323.15 K, and it was shown that the binding energy changes with the change of temperature. Also, among the intermolecular interactions, van der Waals (vdw) interactions contributed the most, and electrostatic interactions and hydrogen bonding had a small share in binding energy, which makes this framework suitable for smart drug delivery [2].
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