Antioxidant Activities and Molecular Docking of N-benzoyl N’naphthylthiourea Derivatives

Megawati, Dewi Sinta ORCID: https://orcid.org/0000-0003-2993-8230, Ekowati, Juni ORCID: https://orcid.org/0000-0002-4402-2039, Siswodihardjo, Siswandono ORCID: https://orcid.org/0000-0002-9579-8929 and Fasya, A. Ghanaim ORCID: https://orcid.org/0000-0002-2273-4035 (2024) Antioxidant Activities and Molecular Docking of N-benzoyl N’naphthylthiourea Derivatives. Research Journal of Pharmacy and Technology. ISSN 0974-360X (Online)

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Abstract

Oxidative stress occurs when the body accumulates reactive oxygen species (ROS), which can be generated
through enzymatic reactions or when oxygen interacts with cellular molecules. Antioxidants are frequently
employed to impede, postpone, or minimize oxidative stress within the human body. These antioxidants supply
electrons to free radicals, thereby counterbalancing their harmful effects. Compounds containing thiourea groups
have attracted attention due to their diverse pharmaceutical properties, including their roles as antioxidants. This
study aims to determine the antioxidant potential of the N-benzoyl-N’-naphthylthiourea (BNTU) and its four
derivatives. This research evaluates the antioxidant activity of BNTU and its derivatives using the scavenging
method of DPPH radicals. A docking study revealed potential interactions between binding models (human
ROS1 kinase, PDB ID 3ZBF) and the antioxidant properties of the target compounds. Based on the results of the
DPPH test, it was found that the antioxidant activity (IC
50
) for 4CFBNTU was recorded at 189.6 ppm, whereas
3CFBNTU showed a measurement of 294.5 ppm. Conversely, BNTU, 4TBBNTU, and 4OCBNTU displayed
IC
50
values surpassing 400 ppm. As for the Antioxidant Activity Index (AAI), The BNTU and its derivatives
have AAI values < 0.56. The docking results obtained are consistent with the conclusions drawn from the
antioxidant investigation. The four derivatives of BNTU have better antioxidant activity than the lead compound.
Among them, 4CFBNTU exhibits the best antioxidant activity, although its antioxidant properties are relatively
weak.

Item Type:	Journal Article
Keywords:	ROS, BNTU, Antioxidant, DPPH, Molecular docking.
Subjects:	11 MEDICAL AND HEALTH SCIENCES > 1115 Pharmacology and Pharmaceutical Sciences > 111504 Pharmaceutical Sciences 11 MEDICAL AND HEALTH SCIENCES > 1115 Pharmacology and Pharmaceutical Sciences
Divisions:	Faculty of Medical and Health Sciences > Department of Pharmacy
Depositing User:	dewi sinta megawati
Date Deposited:	10 Jul 2026 14:22

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