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Article

Molecular Docking of Detoxification Enzymes from Oides leucomelaena with Volatiles of Star Anise

by
Yingxue Yang
1,2,
Zhixiao Zhang
3,
Huifen Ma
3,
Lianrong Hu
3,
Kai Li
1,2,
Ning Zhao
1,2,
Ling Liu
3,* and
Jielong Zhou
1,2,*
1
Forest Resources Exploitation and Utilization Engineering Research Center for Grand Health of Yunnan Provincial Universities, Southwest Forestry University, Kunming 650224, China
2
College of Biological Science and Food Engineering, Southwest Forestry University, Kunming 650224, China
3
Yunnan Academy of Forestry and Grassland, Kunming 650224, China
*
Authors to whom correspondence should be addressed.
Biology 2025, 14(10), 1411; https://doi.org/10.3390/biology14101411
Submission received: 14 September 2025 / Revised: 11 October 2025 / Accepted: 11 October 2025 / Published: 14 October 2025
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Simple Summary

Star anise is a valuable crop in China, but it is often severely damaged by a pest (Oides leucomelaena Weise). Farmers usually rely on chemical pesticides to control this insect, which can harm the environment. In this study, we aimed to find eco-friendly ways to manage the pest by understanding how it tolerates natural plant defenses. We identified key proteins in the beetle that help it break down chemicals in star anise leaves. Using computer simulations, we found that some of these proteins strongly interact with specific fragrant compounds produced by the plant. This suggests that the beetle uses these proteins to adapt to and survive on star anise. Our findings may help develop new, natural methods to control this pest.

Abstract

Star anise, an economically and medicinally important crop, is highly susceptible to infestation by Oides leucomelaena Weise, leading to significant yield losses. This study employed transcriptome sequencing and bioinformatic analysis to systematically identify detoxification genes (CYP, GST, and CarE) in O. leucomelaena and evaluated their binding potential with star anise volatiles via molecular docking. A total of 64 CYP, 21 GST, and 44 CarE genes were identified, with several genes showing high expression across multiple tissues. Molecular docking revealed strong binding affinity between seven CYP proteins and star anise volatiles, notably the antennae-specific CYP, which exhibited robust binding with multiple volatiles. Detoxification genes in O. leucomelaena may mediate host adaptation by metabolizing star anise volatiles, providing potential targets for eco-friendly pest control.

1. Introduction

Star anise (Illicium verum Hook. F.) is an important traditional spice and medicinal plant in China, with broad application value. In traditional Chinese medicine, it is used to warm yang and dispel cold, regulate qi and relieve pain, and treat digestive system disorders [1,2,3]. Its extracts also possess various pharmacological activities, such as antioxidant, antibacterial, and anti-inflammatory effects [1,4]. Additionally, star anise is a significant economic crop; its essential oil and shikimic acid serve as raw materials for anti-influenza drugs [2,5], leading to high market demand. However, during its growth, the plant is highly susceptible to insect infestations, which can cause plant death and yield reduction, resulting in substantial economic losses [6]. O. leucomelaena, one of the major pests of star anise, feeds on the leaves and young shoots as both larvae and adults, causing withering of branches and plant death, which inflicts significant economic damage on regional economies [7]. Current control methods for O. leucomelaena primarily rely on chemical pesticides, which are detrimental to environmental protection [8]. At present, research on plant pest control is shifting toward more environmentally friendly approaches.
Insect detoxification genes play a critical role in insect–plant interactions and adaptive evolution [9,10]. These genes serve as key molecular foundations for insects to cope with xenobiotics, such as plant secondary metabolites and insecticides, primarily involving three major enzyme families, namely cytochrome P450 monooxygenases (CYP), glutathione S-transferases (GSTs), and carboxylesterases (CarEs) [11,12,13]. These genes mediate detoxification through metabolic, conjugative, hydrolytic, and efflux mechanisms. Their expression is often regulated by transcriptional factor pathways and can be induced or constitutively upregulated to adapt to varying environmental conditions [14,15]. Generalist insects, such as Bemisia tabaci and Helicoverpa armigera, can rapidly upregulate specific CYP and GST genes to adapt to different host plants [16,17]. Furthermore, technologies, like RNAi, have demonstrated that targeting detoxification genes can effectively suppress insect resistance, offering novel avenues for pest control [18,19].
Studies have shown that plant secondary metabolites can significantly induce the expression of insect detoxification genes [20]. For instance, multiple CYP6 and GST genes in H. armigera are markedly upregulated after feeding on cotton. This induction reflects the chemical interplay between insects and plants shaped by long-term coevolution [16]. Based on these established patterns in other insects, we hypothesize that O. leucomelaena will exhibit a similar upregulation of its detoxification gene families (CYP, GST, and CarE) in response to the challenge of star anise volatiles. This is a predictable adaptive response for a specialist pest to overcome host plant chemical defenses. Some plant-derived compounds can inhibit CYP activity, thereby enhancing insecticide efficacy, while the ability of insects to detoxify such compounds may also influence their host-seeking behavior [21]. In summary, the identification and functional analysis of insect detoxification genes provide a theoretical basis for developing behavior-based green pest management strategies. This study aims to investigate the detoxification adaptation mechanisms of O. leucomelaena to the volatile compounds of star anise. Through transcriptome sequencing, detoxification gene families (CYP, GST, and CarE) were identified, and molecular docking technology was employed to analyze the binding affinity between key proteins and star anise volatiles, thereby revealing the molecular basis of this pest’s host adaptation at the molecular level. The findings provide a theoretical foundation for developing green control technologies targeting detoxification genes, holding promise for future reductions in chemical pesticide usage and the sustainable management of star anise pests.

2. Materials and Methods

2.1. Insect Collection and Transcriptome Sequencing

In June 2023, 100 adult specimens of O. leucomelaena Weise were collected in Funing County, Wenshan Prefecture, Yunnan Province. Star anise leaves were selected in the laboratory for feeding, and tissue sampling was conducted three days later. In the bioscience laboratory, male and female beetles were dissected and separated, resulting in the successful isolation of tissues including antennae, heads, thoraxes, abdomens, legs, and wings. The tissue was stored at −80 °C. RNA sequencing was performed on these tissues, and annotation of the resulting data has been completed [22]. All experiments involved three biological replicates. Sequencing was performed on the Illumina Novaseq6000 platform (Illumina Inc., San Diego, CA, USA). The raw data, comprising 749 million clean reads, exhibited high quality (Q20: 96.86–98.08%). De novo transcriptome assembly was conducted using Trinity, and the resulting contigs were clustered and refined by removing redundancies with Corset, yielding 171,155 unigenes with an N50 of 1004 bp. All read data are available in the NCBI BioProject database under the project ID PRJNA1123008.

2.2. Gene Identification

To identify candidate detoxification genes in O. leucomelaena, this study performed a systematic search of the newly obtained independent transcriptome of this beetle, using detoxification gene families from other coleopteran species as queries. The TBLASTN program was employed with an E-value cutoff of 1 × 10−5 and an identity of ≥30% to search and preliminarily identify candidate detoxification genes within the O. leucomelaena transcriptome. For further validation, the identified genes were verified using TBLASTX against the NCBI non-redundant protein sequence database.

2.3. Sequence Analysis and Expression Profiling Construction

Open reading frames (ORFs) were identified using the ORF Finder tool available in NCBI. Multiple sequence alignment was performed with the MUSCLE method in MEGA7.0, and a phylogenetic tree was constructed using the neighbor-joining algorithm. Analysis of the conserved domains in the identified CYPs was performed with ESPript 3.0 (https://espript.ibcp.fr/ESPript/cgi-bin/ESPript.cgi, accessed on 20 September 2025). The resulting tree was subsequently visualized and annotated with iTOL v5. A gene expression heatmap was generated using TBtools v2.362 based on FPKM values (from three biological replicates, log2-transformed and Z-score), defining high expression as a mean FPKM > 10. We selected the MEME Suite (https://web.mit.edu/meme/current/share/doc/overview.html, accessed on 20 September 2025) to perform motif analysis on sequences.

2.4. Molecular Docking

To predict the potential function of CYP, we selected highly expressed CYP in the tissue and performed molecular docking simulations between their encoded proteins and volatile compounds from star anise. First, the three-dimensional structures of the target proteins were constructed using the homology modeling server SWISS-MODEL (https://swissmodel.expasy.org/; accessed on 15 March 2025). The modeling process considered sequence similarity to templates, protein homology, and the presence of ligands in the template crystal structures to select the optimal model for subsequent docking analysis. The volatile ligands used for docking were ten compounds previously identified in star anise, as reported in the literature (Supplementary Table S1). These ten compounds were detected in the tender leaves, old leaves, flowers, and fruits of star anise, and are the core common substances in the volatile components of star anise, with representativeness and universality [23]. Molecular docking between proteins and ligands was performed using CB-DOCK [24]. Blind docking is selected for docking, and the docking results are determined through three simulations. If the docking binding energy is less than −7.0 kcal/mol, it can be considered to have strong binding potential.

3. Results

3.1. Identification and Expression Profile of the oleuCYP Sequence

Through comprehensive analysis, a total of 64 OleuCYP genes were identified. The OleuCYP genes showed high sequence similarity to those from Diabrotica undecimpunctata and Diabrotica virgifera virgifera (Table 1, Supplementary File S1). Domain analysis confirmed the presence of the heme-binding motif in the CYP proteins (Supplementary Figure S1). According to the CYP nomenclature system, the 64 CYP sequences were classified into distinct families, with the CYP4 family containing 15 proteins and the CYP6 family comprising 22 proteins (Figure 1a). Cluster-43029.62747 belongs to the CYP345 family (Figure 1a). Gene expression heatmap analysis revealed that Cluster-43029.62226, Cluster-43029.59974, Cluster-43029.74864, Cluster-43029.66374, Cluster-43029.63569, and Cluster-43029.65165 were expressed in multiple tissues. Additionally, Cluster-43029.62747 was specifically and highly expressed in antennae (Figure 1b). Screening of high-expression CYPs for subsequent analysis revealed that the motif distribution of CYP proteins is cluster-specific (Supplementary Figure S2).

3.2. Identification and Expression Profile of the oleuGST Sequence

A total of 21 OleuGSTs were identified and analyzed, showing high sequence similarity to those from Beauveria bassiana and Burkholderiales bacterium, with sequence identity ranging from 54.67% to 100% (Supplementary Table S2, Supplementary File S1). The insect-specific Delta/Epsilon family contains a greater number of GST proteins (Figure 2a). The expression heatmap revealed that Cluster-43029.62318, Cluster-43029.59213, Cluster-43029.35774, and Cluster-43029.63606 were highly expressed in multiple tissues (Figure 2b). Cluster-43029.32180 was highly expressed in the abdomen, while Cluster-43029.23028 was highly expressed in the thorax (Figure 2b).

3.3. Identification and Expression Profile of the oleuCarE Sequence

A total of 44 OleuCarEs were identified, showing high sequence similarity to those from Leptinotarsa decemlineata and Diorhabda sublineata, with sequence identity ranging from 39.23% to 100% (Supplementary Table S3, Supplementary File S1). Most CarEs belong to the venom family, while CarECluster-43029.89902, Cluster-43029.24882, Cluster-43029.92941, Cluster-43029.92017, and Cluster-43029.92287 belong to the xenobiotic metabolizing enzymes family and are speculated to participate in degrading plant volatile compounds (Figure 3a). The expression heatmap revealed that Cluster-43029.73394, Cluster-43029.65747, and Cluster-43029.83288 were highly expressed in multiple tissues (Figure 3b).

3.4. Strong Binding Affinity of Key CYP to Ligands

Based on gene expression analysis, the proteins encoded by highly expressed CYP genes were selected for molecular docking evaluation. The GMQE range of 7 CYPs is between 0.53–0.87, with a coverage of 0.85–1 and a sequence identity of 30.05–55.51 (Supplementary Table S4). The results indicated that seven proteins exhibited strong binding affinity with all ten ligands (Table 2). Among them, Cluster-43029.62226 showed the highest binding energy with Anisene (Figure 4a), while Cluster-43029.65165 also demonstrated relatively high binding stability with β-Caryophyllene (Figure 4b). Furthermore, Cluster-43029.62747, which is highly expressed in antennae, displayed favorable binding capabilities with multiple ligands, including Anisene, β-Sesquiphellandrene, γ-Gurjunene, and β-Caryophyllene (Figure 4c–f).

4. Discussion

This study systematically identified detoxification-related gene families in O. leucomelaena, obtaining 64 OleuCYP, 21 OleuGST, and 44 OleuCarE genes. Expression analysis revealed that multiple genes were highly expressed in various tissues, while the CYP gene Cluster-43029.62747 exhibited specific high expression in antennae, suggesting its potential involvement in the perception and initial degradation of volatile compounds. Molecular docking results indicated that multiple CYP displayed high binding affinity with major volatiles of star anise (such as anethole and β-caryophyllene), with Cluster-43029.62226 and Cluster-43029.65165 showing the strongest binding capabilities to anethole and β-caryophyllene, respectively. These results provide clues for a deeper understanding of the detoxification and host adaptation molecular mechanisms of O. leucomelaena, and also propose candidate targets for developing green prevention and control strategies based on behavioral interference.
CYPs are a class of enzymes widely found in insects, primarily responsible for the metabolism of xenobiotics, including the detoxification of insecticides [25]. In coleopteran pests, the CYP gene family is typically large, which is associated with their broad metabolic functions [26]. The expression levels of these genes may vary across different tissues and are significantly regulated by environmental factors [27,28,29]. Among coleopteran insects, the number of identified CYP genes shows remarkable interspecies variation, and their functions are primarily focused on detoxification metabolism and hormone regulation. Specifically, Tribolium castaneum possesses 143 CYP genes, with representative genes CYP6BQ7 and CYP4G7 confirmed to be involved in insecticide metabolism [30,31]. In contrast, 4 species of Tenebrionidae exhibit varying numbers, with 103 in Tenebrio molitor, 157 in Asbolus verrucosus, 122 in Hycleus cichorii, and 101 in Hycleus phaleratus [32]. The expansion of these genes is believed to be closely related to species adaptation to chemical environments. The L. decemlineata has been found to have 74 CYP genes, among which genes, like CYP12H2, are associated with insecticide detoxification [33]. Among the 64 CYP genes identified in the Dendroctonus armandi, members of the CYP4 family were revealed to oxidize monoterpenoid defensive compounds from host trees, thereby enhancing ecological fitness [34,35]. Research on the Aethina tumida has confirmed that its CYP genes are involved in ecdysteroid metabolism [36]. The CYP4 family genes in D. virgifera exhibit insecticide susceptibility [37]. This study identified 64 CYP genes in O. leucomelaena, with significant interspecies differences in their numbers, which may reflect different adaptation strategies of species to ecological and chemical environments. Overall, these functionally diverse CYP genes, classified within an evolutionary clade framework, constitute the core molecular foundation for coleopteran insects to respond to environmental toxins and maintain physiological homeostasis through the expansion and differentiation of gene families [38,39].
GSTs are another important class of detoxification enzymes, primarily responsible for conjugating glutathione with toxic compounds to facilitate their excretion [40,41]. In coleopteran pests, the number of GST gene family members is relatively small, but they exhibit high functional diversity. GST gene families in coleopteran insects show significant species-specificity and diversity in both number and function. Gene counts vary markedly among species: T. castaneum has 36 cytosolic and 5 microsomal GSTs [42], Sitophilus oryzae possesses 26 [43], while D. armandi was found to have 9 new genes [44]. The core function of GST genes lies in detoxification metabolism, where they have been directly proven to metabolize various insecticides. Their knockout or inhibition significantly increases insect susceptibility to insecticides [45,46]. Additionally, they play key roles in developmental regulation and stress response.
CarEs in coleopteran insects exhibit striking species-specific diversity in both gene number and function. Gene counts vary substantially among species: T. castaneum and T. molitor possess over 60 and 53 CarE genes, respectively, while A. verrucosus contains up to 105 genes, primarily due to the expansion of α-esterases [47]. In contrast, only 8 CarE genes were identified in D. armandi [48]. CarEs play crucial roles in detoxification metabolism, with CarEs of D. armandi degrading plant defensive terpenoids [49] and CarEs of T. castaneum hydrolyzing various insecticides [50]. They also participate in physiological regulation through juvenile hormone esterase-mediated degradation for developmental timing, acetylcholinesterase-mediated neurotransmitter hydrolysis for neural signaling, and potential pheromone degradation [51,52,53]. This functional diversity is reflected in tissue- and developmental stage-specific expression patterns, demonstrating the gene family’s core evolutionary role in ecological adaptation and chemical defense regulation.
This study systematically identified detoxification-related genes in O. leucomelaena. Expression profiling revealed tissue-specific expression patterns, with CYP gene Cluster-43029.62747 specifically highly expressed in antennae, while molecular docking simulations predicted high binding affinity between multiple CYP proteins and major volatiles of star anise. These findings collectively form a scientific hypothesis that these CYP genes may be involved in the perception and metabolic detoxification of host plant volatile compounds. However, it must be clearly stated that a key limitation of this study is that its conclusions are entirely based on bioinformatic predictions and lack functional experimental validation; therefore, the actual metabolic functions of these CYP genes remain unconfirmed. Based on this, we propose a phased future validation plan: first, selected CYP genes will be co-expressed with insect CYP reductase and the protein complexes purified, followed by in vitro enzymatic assays combined with LC-MS technology to directly detect metabolites of star anise volatiles; after obtaining in vitro confirmation, in vivo RNAi or gene editing experiments will be conducted to ultimately verify their physiological functions at the organismal level. Subsequent research aims to transform the current predictive evidence into conclusive functional insights.

5. Conclusions

This study systematically identified and characterized three major detoxification gene families (CYP, GST, and CarE) in O. leucomelaena through transcriptomic analysis. The discovery of 64 CYP, 21 GST, and 44 CarE genes, along with their tissue-specific expression patterns, provides a molecular basis for the beetle’s adaptation to star anise. Notably, molecular docking demonstrated strong binding potential between key CYP enzymes and volatile compounds from star anise, suggesting that these genes may be involved in metabolizing plant defensive chemicals—though this remains preliminary and requires experimental validation. These findings offer valuable clues for developing targeted and eco-friendly pest management strategies.

Supplementary Materials

The following supporting information can be downloaded at: https://www.mdpi.com/article/10.3390/biology14101411/s1, File S1: Detoxification protein sequence of O. leucomelaena; Figure S1: OleuCYP sequence alignment; Figure S2: Motif analysis of key CYPs; Table S1: Compound information; Table S2: OleuGST identification information; Table S3: OleuCarE identification information; Table S4: OleuCYP modeling information.

Author Contributions

Conceptualization, L.L. and J.Z.; methodology, Y.Y. and N.Z.; software, Z.Z. and K.L.; validation, Y.Y., H.M. and L.H.; formal analysis, N.Z.; investigation, L.L.; resources, N.Z.; data curation, L.L.; writing—original draft preparation, Y.Y.; writing—review and editing, J.Z.; visualization, Z.Z.; supervision, J.Z.; project administration, L.L.; funding acquisition, J.Z. All authors have read and agreed to the published version of the manuscript.

Funding

This research was funded by the Reserve Programme for Young and Middle-aged Academic and Technical Leaders of Yunnan Province (202405AC350035), and a research grant on integrated control of major pests in star anise (202004AH090011-38).

Institutional Review Board Statement

Not applicable.

Informed Consent Statement

Not applicable.

Data Availability Statement

All read data are available in the NCBI BioProject database under the project ID PRJNA1123008.

Acknowledgments

We thank the Yunnan Academy of Forestry and Grassland Institute for their support of our research.

Conflicts of Interest

All the authors declare that they have no conflicts of interest.

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Biology 14 01411 g001aBiology 14 01411 g001b
Figure 1. Identification of the OleuCYP family reveals an antenna-specific expressed member. (a) Neighbor-joining tree of CYPs. Bootstrap values after 1000 replications; (b) expression profiles of CYP genes in O. leucomelaena. OL: O. leucomelaena. FOLw: female wing; MOLw: male wing; FOLat: female antenna; MOLat: male antenna; FOLh: female head; MOLh: male head; FOLx: female thorax; MOLx: male thorax; FOLl: female leg; MOLl: male leg; FOLab: female abdomen; MOLab: male abdomen.
Figure 1. Identification of the OleuCYP family reveals an antenna-specific expressed member. (a) Neighbor-joining tree of CYPs. Bootstrap values after 1000 replications; (b) expression profiles of CYP genes in O. leucomelaena. OL: O. leucomelaena. FOLw: female wing; MOLw: male wing; FOLat: female antenna; MOLat: male antenna; FOLh: female head; MOLh: male head; FOLx: female thorax; MOLx: male thorax; FOLl: female leg; MOLl: male leg; FOLab: female abdomen; MOLab: male abdomen.
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Figure 2. Identification of the OleuGST family. (a) Neighbor-joining tree of GSTs. Bootstrap values after 1000 replications; (b) expression profiles of GST genes in O. leucomelaena. OL: O. leucomelaena. FOLw: female wing; MOLw: male wing; FOLat: female antenna; MOLat: male antenna; FOLh: female head; MOLh: male head; FOLx: female thorax; MOLx: male thorax; FOLl: female leg; MOLl: male leg; FOLab: female abdomen; MOLab: male abdomen.
Figure 2. Identification of the OleuGST family. (a) Neighbor-joining tree of GSTs. Bootstrap values after 1000 replications; (b) expression profiles of GST genes in O. leucomelaena. OL: O. leucomelaena. FOLw: female wing; MOLw: male wing; FOLat: female antenna; MOLat: male antenna; FOLh: female head; MOLh: male head; FOLx: female thorax; MOLx: male thorax; FOLl: female leg; MOLl: male leg; FOLab: female abdomen; MOLab: male abdomen.
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Figure 3. Identification of the OleuCarE gene family. (a) Neighbor-joining tree of CarEs. Bootstrap values after 1000 replications; (b) expression profiles of CarE genes in O. leucomelaena. OL: O. leucomelaena. FOLw: female wing; MOLw: male wing; FOLat: female antenna; MOLat: male antenna; FOLh: female head; MOLh: male head; FOLx: female thorax; MOLx: male thorax; FOLl: female leg; MOLl: male leg; FOLab: female abdomen; MOLab: male abdomen.
Figure 3. Identification of the OleuCarE gene family. (a) Neighbor-joining tree of CarEs. Bootstrap values after 1000 replications; (b) expression profiles of CarE genes in O. leucomelaena. OL: O. leucomelaena. FOLw: female wing; MOLw: male wing; FOLat: female antenna; MOLat: male antenna; FOLh: female head; MOLh: male head; FOLx: female thorax; MOLx: male thorax; FOLl: female leg; MOLl: male leg; FOLab: female abdomen; MOLab: male abdomen.
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Figure 4. Molecular docking predicts the docking structure between ligands and proteins. (a) Cluster-43029.62226 docking results with Anisene; (b) Cluster-43029.65165 docking results with β-Caryophyllene; (c) Cluster-43029.62747 docking results with Anisene; (d) Cluster-43029.62747 docking results with β-Sesquiphellandrene; (e) Cluster-43029.62747 docking results with γ-Gurjunene; (f) Cluster-43029.62747 docking results with β-Caryophyllene.
Figure 4. Molecular docking predicts the docking structure between ligands and proteins. (a) Cluster-43029.62226 docking results with Anisene; (b) Cluster-43029.65165 docking results with β-Caryophyllene; (c) Cluster-43029.62747 docking results with Anisene; (d) Cluster-43029.62747 docking results with β-Sesquiphellandrene; (e) Cluster-43029.62747 docking results with γ-Gurjunene; (f) Cluster-43029.62747 docking results with β-Caryophyllene.
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Table 1. OleuCYP gene identification information.
Table 1. OleuCYP gene identification information.
IDNameORF (aa)Scientific E ValuePer Ident Accession
Cluster-43029.107589OleuCYP-NADPH595Beauveria bassiana099.66%PMB72824.1
Cluster-43029.63569OleuCYP-NADPH272Diabrotica undecimpunctata090.44%XP_072381184.1
Cluster-43029.22743OleuCYP18a1528Diabrotica virgifera virgifera088.45%XP_028141979.1
Cluster-43029.10012OleuCYP49a1544Diabrotica undecimpunctata084.71%XP_072391690.1
Cluster-43029.8125OleuCYP6k1499Diorhabda carinulata081.26%XP_057671775.1
Cluster-43029.14063OleuCYP6a14515Diabrotica undecimpunctata078.29%XP_072379934.1
Cluster-43029.25266OleuCYP302a1291Diabrotica virgifera virgifera9.00 × 10−14071.13%XP_028142564.1
Cluster-43029.79453OleuCYP4d2505Diorhabda carinulata075.30%XP_057655410.1
Cluster-43029.43227OleuCYP305a1448Diabrotica virgifera virgifera075.58%XP_050508447.1
Cluster-43029.96554OleuCYP4g15557Diabrotica undecimpunctata075.85%XP_072385487.1
Cluster-43029.33848OleuCYP6a8518Diabrotica virgifera virgifera075.05%XP_050508500.1
Cluster-43029.78834OleuCYP12a5354Diabrotica virgifera virgifera2.00 × 10−17165.92%XP_028147894.2
Cluster-43029.88066OleuCYP6a13517Diabrotica virgifera virgifera071.48%XP_050508496.1
Cluster-43029.43879OleuCYP4c1494Diabrotica undecimpunctata071.25%XP_072382925.1
Cluster-43029.62226OleuCYP9e2525Diabrotica virgifera virgifera068.38%XP_050497957.1
Cluster-43029.33140OleuCYP306a1510Diabrotica undecimpunctata069.74%XP_072388304.1
Cluster-43029.59200OleuCYP4aa1471Diabrotica undecimpunctata070.70%XP_072396269.1
Cluster-43029.76786OleuCYP6a2396Diabrotica virgifera virgifera068.10%XP_050509163.1
Cluster-43029.62259OleuCYP6bj70421Monolepta hieroglyphica065.95%XHH54104.1
Cluster-43029.74476OleuCYP9e2528Diabrotica undecimpunctata065.57%XP_072396671.1
Cluster-43029.68359OleuCYP4c1458Diabrotica undecimpunctata066.22%XP_072390792.1
Cluster-43029.48459OleuCYP9e2532Diabrotica virgifera virgifera065.69%XP_050497942.1
Cluster-43029.81172OleuCYP9e2513Diabrotica virgifera virgifera064.58%XP_050497945.1
Cluster-43029.59974OleuCYP9e2523Diabrotica undecimpunctata064.05%XP_072397933.1
Cluster-43029.91416OleuCYP305a1493Diorhabda carinulata063.69%XP_057671993.1
Cluster-43029.69013OleuCYP4d14499Diabrotica virgifera virgifera061.69%XP_050501618.1
Cluster-43029.37757OleuCYP315a1462Diabrotica undecimpunctata066.31%XP_072382045.1
Cluster-43029.14393OleuCYP4c1496Diabrotica undecimpunctata063.77%XP_072402566.1
Cluster-43029.40441OleuCYP6k1503Diorhabda sublineata060.04%XP_056644762.1
Cluster-43029.92595OleuCYP4c1488Diabrotica undecimpunctata066.60%XP_072382925.1
Cluster-43029.69234OleuCYP9e2524Diabrotica virgifera virgifera061.83%XP_028133915.2
Cluster-43029.12188OleuCYP4c3481Diabrotica undecimpunctata061.20%XP_072379783.1
Cluster-43029.74864OleuCYP9e2502Diabrotica virgifera virgifera061.43%XP_050497948.1
Cluster-43029.54028OleuCYP4bn80522Monolepta hieroglyphica064.44%WKR34928.1
Cluster-43029.76813OleuCYP9e2502Diabrotica virgifera virgifera060.64%XP_050497948.1
Cluster-43029.24503OleuCYP4d498Diabrotica undecimpunctata053.04%XP_072402574.1
Cluster-43029.14286OleuCYP314a1490Colaphellus bowringi072.39%UYL69089.1
Cluster-43029.20657OleuCYP6a23455Diabrotica undecimpunctata062.72%XP_072392648.1
Cluster-43029.44423OleuCYP4c1507Diorhabda carinulata059.21%XP_057666257.1
Cluster-43029.64913OleuCYP531Leptinotarsa decemlineata048.77%AAZ94269.1
Cluster-43029.106926OleuCYP12a2337Diabrotica virgifera virgifera2.00 × 10−13857.96%XP_050510784.1
Cluster-43029.27430OleuCYP6a2520Diabrotica virgifera virgifera058.11%XP_050512634.1
Cluster-43029.86380OleuCYP6a20497Diorhabda sublineata057.75%XP_056634040.1
Cluster-43029.44325OleuCYP9e2527Diabrotica undecimpunctata057.58%XP_072390190.1
Cluster-43029.31883OleuCYP506Agasicles hygrophila062.08%AZR39463.1
Cluster-43029.15394OleuCYP6k494Diabrotica virgifera virgifera057.40%XP_050511921.1
Cluster-43029.77583OleuCYP571Agasicles hygrophila059.27%AZR39479.1
Cluster-43029.58135OleuCYP6a501Anoplophora glabripennis4.00 × 10−17849.60%XP_023310525.1
Cluster-43029.26450OleuCYP6k507Diabrotica virgifera virgifera056.02%XP_050513923.1
Cluster-43029.82633OleuCYP4v482Diorhabda sublineata5.00 × 10−16046.06%XP_056640038.1
Cluster-43029.62747OleuCYP345h499Monolepta hieroglyphica063.47%XHM34208.1
Cluster-43029.65165OleuCYP489Agasicles hygrophila2.00 × 10−15446.75%AZR39465.1
Cluster-43029.92705OleuCYP490Pharsalia antennata050.96%WCC58103.1
Cluster-43029.11398OleuCYP6k420Diabrotica virgifera virgifera2.00 × 10−16453.83%XP_050513923.1
Cluster-43029.23918OleuCYP4c506Diabrotica virgifera virgifera2.00 × 10−12739.60%XP_028132814.2
Cluster-43029.24230OleuCYP6a499Diorhabda sublineata052.51%XP_056634040.1
Cluster-43029.66374OleuCYP6k347Diorhabda sublineata4.00 × 10−12853.62%XP_056633285.1
Cluster-43029.27546OleuCYP4c489Diabrotica virgifera virgifera4.00 × 10−17650.72%XP_050502063.1
Cluster-43029.36509OleuCYP6496Diabrotica undecimpunctata2.00 × 10−13539.31%XP_072393601.1
Cluster-43029.94585OleuCYP6k500Diorhabda sublineata050.72%XP_056633285.1
Cluster-43029.93682OleuCYP6a496Diorhabda sublineata3.00 × 10−18048.90%XP_056634040.1
Cluster-43029.106935OleuCYP6k496Diorhabda sublineata2.00 × 10−17548.58%XP_056633285.1
Cluster-43029.20736OleuCYP6k495Diabrotica virgifera virgifera1.00 × 10−16747.98%XP_050511921.1
Cluster-43029.19160OleuCYP6a492Diabrotica virgifera virgifera2.00 × 10−17547.76%XP_028130066.2
Table 2. Key CYP and compound molecular docking results display. Data presented as binding energy (Kcal/mol).
Table 2. Key CYP and compound molecular docking results display. Data presented as binding energy (Kcal/mol).
Cluster-43029.59974Cluster-43029.62226Cluster-43029.62747Cluster-43029.63569Cluster-43029.65165Cluster-43029.66374Cluster-43029.74864
γ-Gurjunene−6.6−6.4−7.2−7.1−7.7−7.2−7.5
β-Caryophyllene−6.7−6.9−7.2−7.1−8.0−6.7−7.5
β-Elemene−6.3−5.9−6.4−6.8−7.1−7.9−6.5
γ-Elemene−6.6−6−6.5−6.9−7.5−7.5−6.6
Anisene−7.3−8.7−7.7−7.5−7.1−7−7.4
Anethole−6.2−6−6.2−6−6−5.7−6.0
Foeniculin−7.1−7.5−7.2−6.9−7.1−6.9−7.2
β-Sesquiphellandrene−6.7−6.3−6.4−7.4−7.2−7−7.6
a-Farnesene−6.4−5.9−6.7−6.6−7−6.9−7.1
Estragole−5.8−5.6−6.3−5.9−5.7−5.6−5.9
γ-Gurjunene−6.6−6.4−7.2−7.1−7.7−7.2−7.5
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Yang, Y.; Zhang, Z.; Ma, H.; Hu, L.; Li, K.; Zhao, N.; Liu, L.; Zhou, J. Molecular Docking of Detoxification Enzymes from Oides leucomelaena with Volatiles of Star Anise. Biology 2025, 14, 1411. https://doi.org/10.3390/biology14101411

AMA Style

Yang Y, Zhang Z, Ma H, Hu L, Li K, Zhao N, Liu L, Zhou J. Molecular Docking of Detoxification Enzymes from Oides leucomelaena with Volatiles of Star Anise. Biology. 2025; 14(10):1411. https://doi.org/10.3390/biology14101411

Chicago/Turabian Style

Yang, Yingxue, Zhixiao Zhang, Huifen Ma, Lianrong Hu, Kai Li, Ning Zhao, Ling Liu, and Jielong Zhou. 2025. "Molecular Docking of Detoxification Enzymes from Oides leucomelaena with Volatiles of Star Anise" Biology 14, no. 10: 1411. https://doi.org/10.3390/biology14101411

APA Style

Yang, Y., Zhang, Z., Ma, H., Hu, L., Li, K., Zhao, N., Liu, L., & Zhou, J. (2025). Molecular Docking of Detoxification Enzymes from Oides leucomelaena with Volatiles of Star Anise. Biology, 14(10), 1411. https://doi.org/10.3390/biology14101411

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