Simulation of Vitamin C Derivatives as Antioxidant Using Molecular Docking

Irma Ratna Kartika; Muktiningsih Nurjayadi; Hanhan Dianhar; Fera Kurniadewi; Teni Ernawati; Puspa Dewi N. Lotulung; Mohamad Sadikin; Sri Widia A. Jusman

doi:10.1063/5.0183016

Simulation of Vitamin C Derivatives as Antioxidant Using Molecular Docking

Irma Ratna Kartika, Muktiningsih Nurjayadi, Hanhan Dianhar, Fera Kurniadewi, Teni Ernawati, Puspa Dewi N. Lotulung, Mohamad Sadikin, Sri Widia A. Jusman

Department of Biochemistry and Molecular Biology Pre Clinic

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

Abstract

Vitamin C (ascorbic acid) plays an exogenous antioxidant to protect biomolecules against cellular redox-reactive species generation, including ROS, that is involved in the development of oxidative stress-related diseases. Therefore, some ascorbic acid studies have concentrated on its ROS scavenging activity. We designed a combination of vitamin C and octanoic acid as vitamin C derivatives to evaluate their antioxidant potential in silico study using molecular docking. Compound 1 demonstrated the receptor-ligand interaction in Lipoxygenase (LO) than Zileuton-ZIL with its lower binding free energy (ΔG) and inhibition constant (Ki) value. Meanwhile, 6 exhibited lower Gibs energy (ΔG) and inhibition constant (Ki) in NADPH oxidase (NO) receptor than Dextromethorphan-DEX. The results add to the evidence supporting antioxidant activities of 1 and 6 in two receptors (LO and NO, respectively) via ROS generation. Thus, further research is warranted into their efficiency in reducing oxidative stress for possible commercial antioxidants.

Original language	English
Title of host publication	AIP Conference Proceedings
Editors	Rizhal Hendi Ristanto, Irwanto, Sri Rahayu, Tian Abdul Aziz, Dewi Muliyati
Publisher	American Institute of Physics Inc.
Edition	1
ISBN (Electronic)	9780735448018
DOIs	https://doi.org/10.1063/5.0183016
Publication status	Published - 12 Jan 2024
Event	3rd Science and Mathematics International Conference, SMIC 2022 - Jakarta, Indonesia Duration: 7 Nov 2022 → …

Publication series

Name	AIP Conference Proceedings
Number	1
Volume	2982
ISSN (Print)	0094-243X
ISSN (Electronic)	1551-7616

Conference

Conference	3rd Science and Mathematics International Conference, SMIC 2022
Country/Territory	Indonesia
City	Jakarta
Period	7/11/22 → …

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10.1063/5.0183016

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Kartika, I. R., Nurjayadi, M., Dianhar, H., Kurniadewi, F., Ernawati, T., Lotulung, P. D. N., Sadikin, M., & Jusman, S. W. A. (2024). Simulation of Vitamin C Derivatives as Antioxidant Using Molecular Docking. In R. H. Ristanto, Irwanto, S. Rahayu, T. A. Aziz, & D. Muliyati (Eds.), AIP Conference Proceedings (1 ed.). Article 040024 (AIP Conference Proceedings; Vol. 2982, No. 1). American Institute of Physics Inc.. https://doi.org/10.1063/5.0183016

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title = "Simulation of Vitamin C Derivatives as Antioxidant Using Molecular Docking",

abstract = "Vitamin C (ascorbic acid) plays an exogenous antioxidant to protect biomolecules against cellular redox-reactive species generation, including ROS, that is involved in the development of oxidative stress-related diseases. Therefore, some ascorbic acid studies have concentrated on its ROS scavenging activity. We designed a combination of vitamin C and octanoic acid as vitamin C derivatives to evaluate their antioxidant potential in silico study using molecular docking. Compound 1 demonstrated the receptor-ligand interaction in Lipoxygenase (LO) than Zileuton-ZIL with its lower binding free energy (ΔG) and inhibition constant (Ki) value. Meanwhile, 6 exhibited lower Gibs energy (ΔG) and inhibition constant (Ki) in NADPH oxidase (NO) receptor than Dextromethorphan-DEX. The results add to the evidence supporting antioxidant activities of 1 and 6 in two receptors (LO and NO, respectively) via ROS generation. Thus, further research is warranted into their efficiency in reducing oxidative stress for possible commercial antioxidants.",

author = "Kartika, {Irma Ratna} and Muktiningsih Nurjayadi and Hanhan Dianhar and Fera Kurniadewi and Teni Ernawati and Lotulung, {Puspa Dewi N.} and Mohamad Sadikin and Jusman, {Sri Widia A.}",

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doi = "10.1063/5.0183016",

language = "English",

series = "AIP Conference Proceedings",

publisher = "American Institute of Physics Inc.",

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Kartika, IR, Nurjayadi, M, Dianhar, H, Kurniadewi, F, Ernawati, T, Lotulung, PDN, Sadikin, M & Jusman, SWA 2024, Simulation of Vitamin C Derivatives as Antioxidant Using Molecular Docking. in RH Ristanto, Irwanto, S Rahayu, TA Aziz & D Muliyati (eds), AIP Conference Proceedings. 1 edn, 040024, AIP Conference Proceedings, no. 1, vol. 2982, American Institute of Physics Inc., 3rd Science and Mathematics International Conference, SMIC 2022, Jakarta, Indonesia, 7/11/22. https://doi.org/10.1063/5.0183016

Simulation of Vitamin C Derivatives as Antioxidant Using Molecular Docking. / Kartika, Irma Ratna; Nurjayadi, Muktiningsih; Dianhar, Hanhan et al.
AIP Conference Proceedings. ed. / Rizhal Hendi Ristanto; Irwanto; Sri Rahayu; Tian Abdul Aziz; Dewi Muliyati. 1. ed. American Institute of Physics Inc., 2024. 040024 (AIP Conference Proceedings; Vol. 2982, No. 1).

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

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T1 - Simulation of Vitamin C Derivatives as Antioxidant Using Molecular Docking

AU - Kartika, Irma Ratna

AU - Nurjayadi, Muktiningsih

AU - Dianhar, Hanhan

AU - Kurniadewi, Fera

AU - Ernawati, Teni

AU - Lotulung, Puspa Dewi N.

AU - Sadikin, Mohamad

AU - Jusman, Sri Widia A.

PY - 2024/1/12

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N2 - Vitamin C (ascorbic acid) plays an exogenous antioxidant to protect biomolecules against cellular redox-reactive species generation, including ROS, that is involved in the development of oxidative stress-related diseases. Therefore, some ascorbic acid studies have concentrated on its ROS scavenging activity. We designed a combination of vitamin C and octanoic acid as vitamin C derivatives to evaluate their antioxidant potential in silico study using molecular docking. Compound 1 demonstrated the receptor-ligand interaction in Lipoxygenase (LO) than Zileuton-ZIL with its lower binding free energy (ΔG) and inhibition constant (Ki) value. Meanwhile, 6 exhibited lower Gibs energy (ΔG) and inhibition constant (Ki) in NADPH oxidase (NO) receptor than Dextromethorphan-DEX. The results add to the evidence supporting antioxidant activities of 1 and 6 in two receptors (LO and NO, respectively) via ROS generation. Thus, further research is warranted into their efficiency in reducing oxidative stress for possible commercial antioxidants.

AB - Vitamin C (ascorbic acid) plays an exogenous antioxidant to protect biomolecules against cellular redox-reactive species generation, including ROS, that is involved in the development of oxidative stress-related diseases. Therefore, some ascorbic acid studies have concentrated on its ROS scavenging activity. We designed a combination of vitamin C and octanoic acid as vitamin C derivatives to evaluate their antioxidant potential in silico study using molecular docking. Compound 1 demonstrated the receptor-ligand interaction in Lipoxygenase (LO) than Zileuton-ZIL with its lower binding free energy (ΔG) and inhibition constant (Ki) value. Meanwhile, 6 exhibited lower Gibs energy (ΔG) and inhibition constant (Ki) in NADPH oxidase (NO) receptor than Dextromethorphan-DEX. The results add to the evidence supporting antioxidant activities of 1 and 6 in two receptors (LO and NO, respectively) via ROS generation. Thus, further research is warranted into their efficiency in reducing oxidative stress for possible commercial antioxidants.

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BT - AIP Conference Proceedings

A2 - Ristanto, Rizhal Hendi

A2 - Irwanto, null

A2 - Rahayu, Sri

A2 - Aziz, Tian Abdul

A2 - Muliyati, Dewi

PB - American Institute of Physics Inc.

T2 - 3rd Science and Mathematics International Conference, SMIC 2022

Y2 - 7 November 2022

ER -

Simulation of Vitamin C Derivatives as Antioxidant Using Molecular Docking

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