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Predicting notable radical scavenging sites of gnetin c using density functional theory
Khoirunisa V.a,b, Boli L.S.P.a,c, Fadilla R.N.a,c, Saputro A.G.a, Rachmawati H.a, Dipojono H.K.a, Rusydi F.c
a Department of Engineering Physics, Institut Teknologi Bandung, Bandung, Indonesia
b Institut Teknologi Sumatera, Indonesia
c Theoretical Physics Research Group, Department of Physics, Universitas Airlangga, Surabaya, Indonesia
[vc_row][vc_column][vc_row_inner][vc_column_inner][vc_separator css=”.vc_custom_1624529070653{padding-top: 30px !important;padding-bottom: 30px !important;}”][/vc_column_inner][/vc_row_inner][vc_row_inner layout=”boxed”][vc_column_inner width=”3/4″ css=”.vc_custom_1624695412187{border-right-width: 1px !important;border-right-color: #dddddd !important;border-right-style: solid !important;border-radius: 1px !important;}”][vc_empty_space][megatron_heading title=”Abstract” size=”size-sm” text_align=”text-left”][vc_column_text]© 2019 Trans Tech Publications Ltd, Switzerland.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.[/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”Author keywords” size=”size-sm” text_align=”text-left”][vc_column_text]Bond dissociation energies,Bond dissociation enthalpies,Density functionals,Free radical scavenging activity,Hydrogen atom abstraction,Polarizable continuum model,Radical scavenging activity,Scavenging activities[/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”Indexed keywords” size=”size-sm” text_align=”text-left”][vc_column_text]Bond dissociation energy,Density functional theory,Gnetin C,Radical scavenging activity[/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”Funding details” size=”size-sm” text_align=”text-left”][vc_column_text][{‘$’: ‘We thank to Institut Teknologi Bandung (ITB) and Research Center for Nanosciences and Nanotechnology (RCNN) for computer facilities support. VK also thanks to Lembaga Pengelola Dana Pen-didikan (LPDP) for the doctoral scholarship. We also thank ”Hibah Mandat grant 2018 of Airlangga University” that has funded this research.’}, {‘$’: ‘We thank to Institut Teknologi Bandung (ITB) and Research Center for Nanosciences and Nanotechnology (RCNN) for computer facilities support. VK also thanks to Lembaga Pengelola Dana Pendidikan (LPDP) for the doctoral scholarship. We also thank ?Hibah Mandat grant 2018 of Airlangga University? that has funded this research.’}][/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”DOI” size=”size-sm” text_align=”text-left”][vc_column_text]https://doi.org/10.4028/www.scientific.net/MSF.966.229[/vc_column_text][/vc_column_inner][vc_column_inner width=”1/4″][vc_column_text]Widget Plumx[/vc_column_text][/vc_column_inner][/vc_row_inner][/vc_column][/vc_row][vc_row][vc_column][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][/vc_column][/vc_row]