Here we have synthesized cancer targeting drug delivery system that contains β-cyclodextrin as a drug carrier and folic acid as a targeting ligand. Folic acid was selected as a cancer targeting ligand because folic acid receptors are highly expressed in a variety of tumor types. β-cyclodextrin and folic acid were connected through a linker [1,10-phenanthroline or 5-(hydroxymethyl) furfural]. β-cyclodextrin and folic acid were attached to the linker by formation of Schiffbase and ester, respectively. Our targeted synthetic products were confirmed by NMR, Mass and IR spectroscopy. We anticipate that our synthetic products can confer cancer cell-specific drug delivery as well as desired properties such as nanoparticle formation.

Fluorescent nucleobase analogs (FBAs) are molecular reporters that are structurally similar to naturally occurring nucleotides but that have significantly higher emission quantum yields and red‐shifted absorption and emission maxima. These reporter molecules play an important role in the study of structure and dynamics of nucleic acids and proteins by providing deeper insight into the mechanisms of various biological processes. The experimental synthesis and characterization of FBAs usually precedes their computational characterization. Here, we start from computation to screen for fluorescent emission wavelength and fluorescence intensity thus reducing the time and material needed in developing new novel fluorescent reporters. The photophysical properties of a putative fluorescent analog 2‐amino‐8‐vinylpurine (2A8VP) have been predicted using TD‐DFT theory. Based on these results, we have attempted its synthesis starting from 2‐amino‐6‐chloro‐purine nucleobase. Several blue‐emissive molecules have been obtained, one with a particularly high quantum yield. These reaction products have been characterized by NMR, LC‐MS, and HPLC to obtain their structural, absorbance, and fluorescence properties to compare them with the computed properties of the 2A8VP target molecule.