Predicting Notable Radical Scavenging Sites of Gnetin C Using Density Functional Theory

• Main Authors: Vera Khoirunisa, .-, Lusia Silfia Pulo Boli, .-, Rizka Nur Fadilla, .-, Adhitya Gandaryus Saputro, .-, Heni Rachmawati, .-, Hermawan Kresno Dipojono, .-, Febdian Rusydi, .-
• Format: Book Section PeerReviewed
• Language: English; English; English; English
• Published: Trans Tech Publications Ltd, Switzerland 2018
• Subjects: Q Science; Q Science (General); QC Physics; QC1 Physics (General)
• Online Access: https://repository.unair.ac.id/113208/1/C09.%20Karya%20Ilmiah.pdf; https://repository.unair.ac.id/113208/3/C09.%20Review%20dan%20Validasi.pdf; https://repository.unair.ac.id/113208/2/C09.%20Similarity_Predicting%20Notable%20Radical%20Scavenging.pdf; https://repository.unair.ac.id/113208/4/C09.%20Submissio_predicting%20notabel%20radical-accepted.pdf; https://repository.unair.ac.id/113208/; https://www.scientific.net/MSF.966.229
• Institution: Universitas Airlangga

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.