Modeling of Anthocyanin Derivatives as Anti UV Agents

Abstract

Molecular geometry optimization and electronic transition modeling of anti-UV activity on anthocyanin derivatives computationally have been carried out using the Hyperchem 8.0.10 application. Optimization of molecular geometry of anthocyanin compounds using a semi-empirical PM3 and ZINDO/s method with a gradient change of 0.01 kcal/(Å mol) for modeling the electronic transition of anthocyanin derivate. The results show that the transition type in 10 anthocyanin derivatives is n to π⃰ and π to π⃰ with anti UV activity in the UV-A and UV-C wavelength regions. Electron excitation for each anthocyanin derivative occurs in four molecular orbitals. The energy difference of HOMO-LUMO showed that malvidin compound was the one with the smallest energy gap, which was 5.61 eV and the luteolinidin compound was the one with the biggest energy gap, which was 5.94 eV.