Predicting notable radical scavenging sites of gnetin c using density functional theory

Vera Khoirunisa; Lusia Silfia Pulo Boli; Rizka Nur Fadilla; Adhitya Gandaryus Saputro; Heni Rachmawati; Hermawan Kresno Dipojono; Febdian Rusydi

doi:10.4028/www.scientific.net/MSF.966.229

Predicting notable radical scavenging sites of gnetin c using density functional theory

Vera Khoirunisa, Lusia Silfia Pulo Boli, Rizka Nur Fadilla, Adhitya Gandaryus Saputro, Heni Rachmawati, Hermawan Kresno Dipojono, Febdian Rusydi

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

1 Citation (Scopus)

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.

Original language	English
Title of host publication	Functional Properties of Modern Materials II
Editors	Darminto, Budhy Kurniawan, Risdiana, Isao Watanabe, Agustinus Agung Nugroho
Publisher	Trans Tech Publications Ltd
Pages	229-233
Number of pages	5
ISBN (Print)	9783035714968
DOIs	https://doi.org/10.4028/www.scientific.net/MSF.966.229
Publication status	Published - 2019
Event	4th International Conference on Functional Materials Science, ICFMS 2018 - Bali, Indonesia Duration: 13 Nov 2018 → 15 Nov 2018

Publication series

Name	Materials Science Forum
Volume	966 MSF
ISSN (Print)	0255-5476
ISSN (Electronic)	1662-9752

Conference

Conference	4th International Conference on Functional Materials Science, ICFMS 2018
Country/Territory	Indonesia
City	Bali
Period	13/11/18 → 15/11/18

Keywords

Bond dissociation energy
Density functional theory
Gnetin C
Radical scavenging activity

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10.4028/www.scientific.net/MSF.966.229

Cite this

Khoirunisa, V., Boli, L. S. P., Fadilla, R. N., Saputro, A. G., Rachmawati, H., Dipojono, H. K., & Rusydi, F. (2019). Predicting notable radical scavenging sites of gnetin c using density functional theory. In Darminto, B. Kurniawan, Risdiana, I. Watanabe, & A. A. Nugroho (Eds.), Functional Properties of Modern Materials II (pp. 229-233). (Materials Science Forum; Vol. 966 MSF). Trans Tech Publications Ltd. https://doi.org/10.4028/www.scientific.net/MSF.966.229

Khoirunisa, Vera ; Boli, Lusia Silfia Pulo ; Fadilla, Rizka Nur et al. / Predicting notable radical scavenging sites of gnetin c using density functional theory. Functional Properties of Modern Materials II. editor / Darminto ; Budhy Kurniawan ; Risdiana ; Isao Watanabe ; Agustinus Agung Nugroho. Trans Tech Publications Ltd, 2019. pp. 229-233 (Materials Science Forum).

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title = "Predicting notable radical scavenging sites of gnetin c using density functional theory",

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.",

keywords = "Bond dissociation energy, Density functional theory, Gnetin C, Radical scavenging activity",

author = "Vera Khoirunisa and Boli, {Lusia Silfia Pulo} and Fadilla, {Rizka Nur} and Saputro, {Adhitya Gandaryus} and Heni Rachmawati and Dipojono, {Hermawan Kresno} and Febdian Rusydi",

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year = "2019",

doi = "10.4028/www.scientific.net/MSF.966.229",

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Khoirunisa, V, Boli, LSP, Fadilla, RN, Saputro, AG, Rachmawati, H, Dipojono, HK & Rusydi, F 2019, Predicting notable radical scavenging sites of gnetin c using density functional theory. in Darminto, B Kurniawan, Risdiana, I Watanabe & AA Nugroho (eds), Functional Properties of Modern Materials II. Materials Science Forum, vol. 966 MSF, Trans Tech Publications Ltd, pp. 229-233, 4th International Conference on Functional Materials Science, ICFMS 2018, Bali, Indonesia, 13/11/18. https://doi.org/10.4028/www.scientific.net/MSF.966.229

Predicting notable radical scavenging sites of gnetin c using density functional theory. / Khoirunisa, Vera; Boli, Lusia Silfia Pulo; Fadilla, Rizka Nur et al.
Functional Properties of Modern Materials II. ed. / Darminto; Budhy Kurniawan; Risdiana; Isao Watanabe; Agustinus Agung Nugroho. Trans Tech Publications Ltd, 2019. p. 229-233 (Materials Science Forum; Vol. 966 MSF).

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

TY - GEN

T1 - Predicting notable radical scavenging sites of gnetin c using density functional theory

AU - Khoirunisa, Vera

AU - Boli, Lusia Silfia Pulo

AU - Fadilla, Rizka Nur

AU - Saputro, Adhitya Gandaryus

AU - Rachmawati, Heni

AU - Dipojono, Hermawan Kresno

AU - Rusydi, Febdian

PY - 2019

Y1 - 2019

N2 - 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.

AB - 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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KW - Density functional theory

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Khoirunisa V, Boli LSP, Fadilla RN, Saputro AG, Rachmawati H, Dipojono HK et al. Predicting notable radical scavenging sites of gnetin c using density functional theory. In Darminto, Kurniawan B, Risdiana, Watanabe I, Nugroho AA, editors, Functional Properties of Modern Materials II. Trans Tech Publications Ltd. 2019. p. 229-233. (Materials Science Forum). doi: 10.4028/www.scientific.net/MSF.966.229

Predicting notable radical scavenging sites of gnetin c using density functional theory

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