Comparative Study of Pimpinella anisum Seed Extracts: Antibacterial and Antioxidant Activities Supported by DFT Calculations and Molecular Docking Study

Ahmed H. Sadiq; Muthanna C. Urabee; Mohammed I. Sultan; Roaa Mohammed

doi:10.18596/jotcsa.1856082

Comparative Study of Pimpinella anisum Seed Extracts: Antibacterial and Antioxidant Activities Supported by DFT Calculations and Molecular Docking Study

Abstract

This study investigates the phytochemical composition, antibacterial, and antioxidant properties of Pimpinella anisum L. seed extracts obtained through aqueous, ethanol, and acetone solvents, supported by density functional theory (DFT) and molecular docking methods. The ethanol extract shows the highest yield, followed by acetone and aqueous extracts. Phytochemical screening revealed alkaloids, flavonoids, tannins, glycosides, and saponins, while terpenoids and resins were mainly found in ethanol and acetone extracts. Total phenolic content was highest in the ethanol extract, whereas the acetone extract exhibited the strongest antioxidant activity (IC₅₀ value = 255.3 µg/mL), comparable to ascorbic acid. Antibacterial assays showed that ethanol extract had the strongest inhibitory effects against both Gram-positive and Gram-negative bacteria. FTIR and GC-MS analyses indicated bioactive compounds, including anethole, palmitic acid, and flavonoid derivatives. DFT and molecular electrostatic potential (MEP) analyses indicated favorable electronic properties for interaction with bacterial targets. Thellungianin G and 4-anisaldehyde demonstrated the highest binding potential among the tested compounds (–6.93 and –6.61 kcal/mol, respectively) according to molecular docking against MurA (PDB ID: 1UAE), in contrast to the co-crystallized ligand UDP-GlcNAc (–10.97 kcal/mol). These results demonstrate Pimpinella anisum L.'s antibacterial potential as a source of bioactive compounds with solvent-dependent phytochemical composition and bioactivity.

Keywords

Supporting Institution

This research was supported by Environment Research Center, University of Technology, Baghdad, Iraq, and Mustansiriyah University, Baghdad, Iraq.

Project Number

1

Ethical Statement

This study was conducted in accordance with the ethical standards of scientific research. All authors declare that the work is original, has not been published previously, and is not under consideration for publication elsewhere. No human participants or animals were directly involved in the experiments, and all data generated or analyzed during this study are presented truthfully and accurately.

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Details

Primary Language

English

Subjects

Analytical Chemistry (Other)

Journal Section

Research Article

Authors

Ahmed H. Sadiq
0009-0004-1181-8032
Iraq

Muthanna C. Urabee
0009-0006-7671-401X
Iraq

Mohammed I. Sultan ^*
0009-0006-7919-1090
Iraq

Roaa Mohammed
0000-0002-2122-3698
Iraq

Publication Date

April 26, 2026

Submission Date

January 5, 2026

Acceptance Date

March 25, 2026

Published in Issue

Year 2026 Number: 2026-1

DOI

https://doi.org/10.18596/jotcsa.1856082

IZ

https://izlik.org/JA27RC26YW

Cite

RIS / Bibtex

APA

H. Sadiq, A., C. Urabee, M., I. Sultan, M., & Mohammed, R. (2026). Comparative Study of Pimpinella anisum Seed Extracts: Antibacterial and Antioxidant Activities Supported by DFT Calculations and Molecular Docking Study. Journal of the Turkish Chemical Society Section A: Chemistry, 2026-1. https://doi.org/10.18596/jotcsa.1856082

AMA

1.H. Sadiq A, C. Urabee M, I. Sultan M, Mohammed R. Comparative Study of Pimpinella anisum Seed Extracts: Antibacterial and Antioxidant Activities Supported by DFT Calculations and Molecular Docking Study. JOTCSA. 2026;(2026-1). doi:10.18596/jotcsa.1856082

Chicago

H. Sadiq, Ahmed, Muthanna C. Urabee, Mohammed I. Sultan, and Roaa Mohammed. 2026. “Comparative Study of Pimpinella Anisum Seed Extracts: Antibacterial and Antioxidant Activities Supported by DFT Calculations and Molecular Docking Study”. Journal of the Turkish Chemical Society Section A: Chemistry, no. 2026-1. https://doi.org/10.18596/jotcsa.1856082.

EndNote

H. Sadiq A, C. Urabee M, I. Sultan M, Mohammed R (April 1, 2026) Comparative Study of Pimpinella anisum Seed Extracts: Antibacterial and Antioxidant Activities Supported by DFT Calculations and Molecular Docking Study. Journal of the Turkish Chemical Society Section A: Chemistry 2026-1

IEEE

[1]A. H. Sadiq, M. C. Urabee, M. I. Sultan, and R. Mohammed, “Comparative Study of Pimpinella anisum Seed Extracts: Antibacterial and Antioxidant Activities Supported by DFT Calculations and Molecular Docking Study”, JOTCSA, no. 2026-1, Apr. 2026, doi: 10.18596/jotcsa.1856082.

ISNAD

H. Sadiq, Ahmed - C. Urabee, Muthanna - I. Sultan, Mohammed - Mohammed, Roaa. “Comparative Study of Pimpinella Anisum Seed Extracts: Antibacterial and Antioxidant Activities Supported by DFT Calculations and Molecular Docking Study”. Journal of the Turkish Chemical Society Section A: Chemistry. 2026-1 (April 1, 2026). https://doi.org/10.18596/jotcsa.1856082.

JAMA

1.H. Sadiq A, C. Urabee M, I. Sultan M, Mohammed R. Comparative Study of Pimpinella anisum Seed Extracts: Antibacterial and Antioxidant Activities Supported by DFT Calculations and Molecular Docking Study. JOTCSA. 2026. doi:10.18596/jotcsa.1856082.

MLA

H. Sadiq, Ahmed, et al. “Comparative Study of Pimpinella Anisum Seed Extracts: Antibacterial and Antioxidant Activities Supported by DFT Calculations and Molecular Docking Study”. Journal of the Turkish Chemical Society Section A: Chemistry, no. 2026-1, Apr. 2026, doi:10.18596/jotcsa.1856082.

Vancouver

1.Ahmed H. Sadiq, Muthanna C. Urabee, Mohammed I. Sultan, Roaa Mohammed. Comparative Study of Pimpinella anisum Seed Extracts: Antibacterial and Antioxidant Activities Supported by DFT Calculations and Molecular Docking Study. JOTCSA. 2026 Apr. 1;(2026-1). doi:10.18596/jotcsa.1856082