Rational Design of a Fluorescent Chromophore as a Calcium Receptor via DFT and Multivariate Approaches.

ABSTRACT: Computational and experimental approaches were adopted to utilize a chromophore diglycolic functionalized fluorescein derivative as a Ca²⁺ receptor. Fluorescein diglycolic acid (Fl-DGA, 1) was synthesized and used in multivariate determination of Ca²⁺ and K⁺. Full-structure computation shows that the complexes of 1 and Ca²⁺ have comparable energies regardless of additional interaction with lactone moiety. The initial formation of diglycolic-Ca²⁺ complex followed by macrocyclization is thermodynamically disfavored. A U-shaped pre-organized 1 allows Ca²⁺ to interact simultaneously with diglycolic and lactone motifs. Both motifs actively participate in Ca²⁺ recognition and the eleven methylene un

SUBMITTER: Narimani L 

PROVIDER: S-EPMC9572636 | biostudies-literature | 2022 Sep

REPOSITORIES: biostudies-literature