Modeling of Anthocyanin Derivatives as Anti-UV Agents

Abstract

The optimization of molecular geometry and the modeling of electronic transition to anti-UVactivities on anthocyanin derivatives in computationally have been conducted using the Hyperchem8.0.10 application. Semi-empirical PM3 method is applied and the parameter of data is measured i.e.charge and total energy. The objective of study is to get a potential model of anthocyanin derivativesas anti-UV agents. The results show that each anthocyanin derivative has optimal geometry in stableenergy. Electronic transition modeling of anthocyanin derivatives has been done using semi-empiricalZINDO/s method with a limited change of gradient 0.01 kcal/(Å.mol). The results show that thetransition type in 10 anthocyanin derivatives is n → π⃰ and π → π⃰ with anti UV activity in the UV-A andUV-C wavelength regions. Electron excitation for each anthocyanin derivative occurs in four moleculeorbitals. The energy difference of HOMO-LUMO shows that malvidin compound has the smallest energygap which around 5.61, whereas the luteolinidin compound has the biggest energy gap which around5.94 eV.