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. 2023 Jun 30;9(7):e17700.
doi: 10.1016/j.heliyon.2023.e17700. eCollection 2023 Jul.

Beet leaf (beta vulgaris L.) extract attenuates iron-induced testicular toxicity: Experimental and computational approach

Oluwafemi Adeleke Ojo  1 , Anthonia Oluyemi Agboola  2 , Olalekan Bukunmi Ogunro  3 , Matthew Iyobhebhe  4 , Tobiloba Christiana Elebiyo  4 , Damilare Emmanuel Rotimi  4 , Joy Folashade Ayeni  4 , Adebola Busola Ojo  5 , Adeshina Isaiah Odugbemi  1   6   7 , Samuel Ayodele Egieyeh  7   8 , Olarewaju Michael Oluba  4
Affiliations

Beet leaf (beta vulgaris L.) extract attenuates iron-induced testicular toxicity: Experimental and computational approach

Oluwafemi Adeleke Ojo et al. Heliyon. .

Abstract

The purpose of this study was to investigate the protective effect of Beta vulgaris leaf extract (BVLE) on Fe2+-induced oxidative testicular damage via experimental and computational models. Oxidative testicular damage was induced via incubation of testicular tissue supernatant with 0.1 mM FeSO4 for 30 min at 37 °C. Treatment was achieved by incubating the testicular tissues with BVLE under the same conditions. The catalase (CAT), superoxide dismutase (SOD), glutathione (GSH), malondialdehyde (MDA), and nitric oxide (NO) levels, acetylcholinesterase (AChE), sodium-potassium adenosine triphosphatase (Na+/K + ATPase), ecto-nucleoside triphosphate diphosphohydrolase (ENTPDase), glucose-6-phosphatase (G6Pase), and fructose-1,6-bisphosphatase (F-1,6-BPase) were all measured in the tissues. We identified the bioactive compounds present using high-performance liquid chromatography (HPLC). Molecular docking and dynamic simulations were done on all identified compounds using a computational approach. The induction of testicular damage (p < 0.05) decreased the activities of GSH, SOD, CAT, and ENTPDase. In contrast, induction of testicular damage also resulted in a significant increase in MDA and NO levels and an increase in ATPase, G6Pase, and F-1,6-BPase activities. BVLE treatment (p < 0.05) reduced these levels and activities compared to control levels. An HPLC investigation revealed fifteen compounds in BVLE, with quercetin being the most abundant. The molecular docking and MDS analysis of the present study suggest that schaftoside may be an effective allosteric inhibitor of fructose 1,6-bisphosphatase based on the interacting residues and the subsequent effect on the dynamic loop conformation. These findings indicate that B. vulgaris can protect against Fe2+-induced testicular injury by suppressing oxidative stress, acetylcholinesterase, and purinergic activities while regulating carbohydrate dysmetabolism.

Keywords: Beta vulgaris leaf; Computational models; Redox imbalance; Testicular toxicity.

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Conflict of interest statement

The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper

Figures

Fig. 1
Fig. 1
In vitro antioxidant activity of aqueous extract of Beta vulgaris leaf on (A) Hydroxyl, (B) Nitric oxide, (C) DPPH, and (D) Ferric reducing power. Data expressed as mean ± SD (n = 3). Legends: BVLE: Beta vulgaris leaf extract.
Fig. 2
Fig. 2
Iron chelating ability and total antioxidant ability of B. vulgaris leaf extract. Data expressed as mean ± SD (n = 3). Legends: BVLE: Beta vulgaris leaf extract.
Fig. 3
Fig. 3
Impact of B. vulgaris leaf on oxidative markers in Fe2+-induced testicular injury. Data were expressed as mean ± SD (n = 3). *Statistically significant compared to untreated testes; #statistically significant compared to the control cells (p < 0.05).
Fig. 4
Fig. 4
Effect of B. vulgaris leaf on NO level in Fe2+-induced testicular injury. Data were expressed as mean ± SD (n = 3). *Statistically significant compared to untreated testes; #statistically significant compared to the control cells (p < 0.05).
Fig. 5
Fig. 5
Acetylcholinesterase activity of B. vulgaris leaf in Fe2+-induced testicular injury. Data were expressed as mean ± SD (n = 3). *Statistically significant compared to untreated testes; #statistically significant compared to the control cells (p < 0.05).
Fig. 6
Fig. 6
ATPase and ENTPDase activities of B. vulgaris leaf in Fe2+-induced testicular injury. Statistical analysis was achieved via one-way ANOVA followed by Tukey's post hoc analysis. Data were expressed as mean ± SD (n = 3). The purinergic markers (ATPase and ENTPDase) in testis significantly (#p < 0.05) affected in FeSO4-induced control as compared to normal. However; the rest of the experimental treatment significantly (*p < 0.05) improved purinergic markers in FeSO4-induced testicular tissues. ATPase: adenylpyrophosphatase; ENTPDase: ecto-nucleoside triphosphate diphosphohydrolase.
Fig. 7
Fig. 7
Glucogenic activities of B. vulgaris leaf in Fe2+-induced testicular injury. Data were expressed as mean ± SD (n = 3). *Statistically significant compared to untreated testes; #statistically significant compared to the control cells (p < 0.05). G-6-Pase: glucose-6-phosphatase; F-1,6-BPase: fructose-1,6-bisphosphatase.
Fig. 8
Fig. 8
2-dimensional ligand interaction diagram of docked ligands (a) FBP-Schaftoside complex (b) FBP-Quercetin complex.
Fig. 9
Fig. 9
RMSD from the MDS for 200ns with the first frame at time, t = 0 used as reference (a) FBP-Schaftoside complex system (b) FBP-Quercetin complex system.
Fig. 10
Fig. 10
Root Mean Squared Fluctuation RMSF from the MDS for 200ns for FBP-apoprotein aligned with the RMSF for the FBP in FBP-Schaftoside complex system.
Fig. 11
Fig. 11
Alignment of trajectory frame before (green) and after (blue) the dynamic loop conformation change. (For interpretation of the references to colour in this figure legend, the reader is referred to the Web version of this article.)
Fig. 12
Fig. 12
FBP interactions with the (a) Schaftoside and (b) Quercetin throughout the simulation.
Fig. 13
Fig. 13
Ligand-protein contacts for (a) FBP-Schaftoside and (b) FBP-Quercetin hydrogen bond interaction for at least 45% of the simulation time.
Fig. 14
Fig. 14
Schaftoside and Quercetin properties throughout the simulation (root mean squared deviation, RMSD and radius of gyration, rGyr).
See this image and copyright information in PMC

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