Gupta Rajat, Mohanty Sanat
Department of Chemical Engineering, Indian Institute of Technology Delhi, New Delhi, 110016, India.
J Mol Model. 2018 Jun 26;24(7):175. doi: 10.1007/s00894-018-3681-0.
The formation of complexes between folate and therapeutic drug molecules is well known. In this work, we attempted to elucidate the role of the aromatic rings of folate and drug molecules in interactions between both of these molecules. A detailed molecular simulation study was carried out to explore the associative behavior of folic acid with phenylalanine and tyrosine, which show fluorescence emission following the excitation of these molecules at 257 nm and 274 nm, respectively. Therefore, studies of fluorescence emission from phenylalanine and tyrosine were performed in this work. The results of these studies indicated that folic acid associates with phenylalanine and tyrosine with binding constants ranging from 1.46 × 10 to 2.66 × 10 M. X-ray diffraction studies suggested that folic acid self-assembly is maintained in the presence of associative interactions of the folic acid with guest molecules. These results demonstrate that the aromatic rings in the structures of the folic acid and the therapeutic drug play an important role in the encapsulation of guest molecules through folate self-assembly.
叶酸与治疗药物分子之间形成复合物是众所周知的。在这项工作中，我们试图阐明叶酸和药物分子的芳香环在这两种分子之间相互作用中的作用。进行了详细的分子模拟研究，以探索叶酸与苯丙氨酸和酪氨酸的缔合行为，这两种氨基酸分别在257nm和274nm激发后显示荧光发射。因此，在这项工作中对苯丙氨酸和酪氨酸的荧光发射进行了研究。这些研究结果表明，叶酸与苯丙氨酸和酪氨酸缔合，结合常数范围为1.46×10至2.66×10 M。X射线衍射研究表明，在叶酸与客体分子的缔合相互作用存在的情况下，叶酸的自组装得以维持。这些结果表明，叶酸和治疗药物结构中的芳香环在通过叶酸自组装包封客体分子中起重要作用。
