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J Herbmed Pharmacol. 2025;14(3): 375-384.
doi: 10.34172/jhp.2025.52787
  Abstract View: 16
  PDF Download: 28

Original Article

Molecular docking and pharmacokinetic profiling of bioactive compounds from Nigella sativa L. and Trigonella foenum-graecum for targeting TNF-α and IL-6 in diabetic wounds

Maharani Retna Duhita* ORCID logo, Retno Susilowati ORCID logo, Siti Qurrotul Aini ORCID logo

1 Biology Study Program, Faculty of Science and Technology, Universitas Islam Negeri Maulana Malik Ibrahim, Malang, Indonesia
*Corresponding Author: Maharani Retna Duhita, Email: maharaniretna.duhita@uin-malang.ac.id

Abstract

Introduction: Diabetic wounds represent a significant challenge in the clinical management of people with diabetes. Current pharmacological approaches for diabetic wound treatment have demonstrated adverse effects, necessitating the investigation of alternative therapeutic agents, including extracts from Nigella sativa L. and Trigonella foenum-graecum. This study aimed to evaluate the therapeutic potential of bioactive compounds from a combination of those two extracts as new inhibitors of tumor necrosis factor-alpha (TNF-α) and interleukin-6 (IL-6), targeting their role in treating diabetic wounds.

Methods: This research employed in silico techniques, particularly pharmacokinetic analysis and molecular docking. The drug-like properties of bioactive compounds were analyzed using Swiss ADME. The ADMET predictions of bioactive compounds were analyzed using the pkCSM tool. Molecular docking analysis was performed using AutoDock Vina integrated in PyRx 0.8, and the binding between the active ingredients and 2AZ5 and 1P9M receptors was determined using BIOVIA Discovery Studio Visualizer.

Results: The results of ADME analysis explained that test compounds did not violate Lipinski’s rule, were easily absorbed, and had good permeability. Furthermore, the results showed that all tested compounds had a safe LD50, but long-term use toxicity should be checked. Molecular docking results showed that N. sativa L. and T. foenum-graecum bioactive compounds inhibited TNF-α and IL-6.

Conclusion: All tested compounds may provide a safer alternative to synthetic treatments, but the most prominent compound for inhibiting TNF-α and IL-6 is yuccagenin. Further experimental studies are expected to validate its efficacy and safety in treating diabetic wounds.



Implication for health policy/practice/research/medical education:

This study has significant implications for research by highlighting the need to further validate the efficacy and safety of bioactive compounds from Nigella sativa and Trigonella foenum-graecum as potential treatments for diabetic wounds. This underscores the necessity for research into the underlying mechanisms of action to substantiate these findings. It also promotes interdisciplinary cooperation to investigate the creation of potent herbal compositions for treating diabetes.

Please cite this paper as: Duhita MR, Susilowati R, Aini SQ. Molecular docking and pharmacokinetic profiling of bioactive compounds from Nigella sativa L. and Trigonella foenum-graecum for targeting TNF-α and IL-6 in diabetic wounds. J Herbmed Pharmacol. 2025;14(3):375-384. doi: 10.34172/jhp.2025.52787.

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Abstract View: 17

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Submitted: 17 Oct 2024
Revision: 27 Nov 2024
Accepted: 04 Mar 2025
ePublished: 01 Jul 2025
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