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

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-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 languageEnglish
Title of host publicationAIP Conference Proceedings
EditorsRizhal Hendi Ristanto, Irwanto, Sri Rahayu, Tian Abdul Aziz, Dewi Muliyati
PublisherAmerican Institute of Physics Inc.
Edition1
ISBN (Electronic)9780735448018
DOIs
Publication statusPublished - 12 Jan 2024
Event3rd Science and Mathematics International Conference, SMIC 2022 - Jakarta, Indonesia
Duration: 7 Nov 2022 → …

Publication series

NameAIP Conference Proceedings
Number1
Volume2982
ISSN (Print)0094-243X
ISSN (Electronic)1551-7616

Conference

Conference3rd Science and Mathematics International Conference, SMIC 2022
Country/TerritoryIndonesia
CityJakarta
Period7/11/22 → …

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