Modeling of Anthocyanin Derivatives as Anti UV Agents

Year 2018, Volume: 5 Issue: 3, 1287 - 1294, 01.09.2018

Khusna Arif Rakhman , Khadijah Khadijah Muhammad İkhlas Abdjan Nurbaiti Kumendong Setyani Dian Puspitasari

https://doi.org/10.18596/jotcsa.452558

Cited By: 2

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.

Keywords

Anthocyanin derivatives, anti UV activity

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