Vera Khoirunisa, Lusia Silfia Pulo Boli, Rizka Nur Fadilla, Adhitya Gandaryus Saputro, Heni Rachmawati, Hermawan Kresno Dipojono, Febdian Rusydi
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. © 2019 Trans Tech Publications Ltd, Switzerland.
Department of Engineering Physics, Institut Teknologi Bandung, Bandung, Indonesia; Institut Teknologi Sumatera, Lampung Selatan, Indonesia; Theoretical Physics Research Group, Department of Physics, Universitas Airlangga, Surabaya, Indonesia; Research Center for Quantum Engineering Design, Universitas Airlangga, Surabaya, Indonesia; School of Pharmacy, Institut Teknologi Bandung, Bandung, Indonesia
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