Vera Khoirunisa, .- and Lusia Silfia Pulo Boli, .- and Rizka Nur Fadilla, .- and Adhitya Gandaryus Saputro, .- and Heni Rachmawati, .- and Hermawan Kresno Dipojono, .- and Febdian Rusydi, .- (2018) Predicting Notable Radical Scavenging Sites of Gnetin C Using Density Functional Theory. In: The 4th International Conference on Functional Materials Science 2018 (ICFMS 2018). Trans Tech Publications Ltd, Switzerland, Bali, Indonesia, pp. 229-233. ISBN 02555476

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Abstract

We have been investigating the scavenging activity of gnetin C theoretically in the molecular level. In this work, we perform density functional based calculations to predict the possible site of gnetin C for free radical scavenging activity. The water solvent effect is considered as polarizable continuum model. All possible scavenging sites have been evaluated by obtaining the bond dissociation enthalpy (BDE) for one hydrogen atom abstraction. The results demonstrate that O-H bonds generally have lower BDE relative to C-H bonds of gnetin C. We also find that C-H bonds in 5-membered heterocyclic ring have exceptionally lower BDE. This could be additional possible sites for gnetin C to scavenge more free radicals in addition to hydroxyl groups.

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