Seçilmiş tarımsal pestisitlerin Halyomorpha halys (Stål) (Hemiptera: Pentatomidae) asetilkolinesterazına karşı homoloji modellemesi ve moleküler kenetlenme

Öz

Halyomorpha halys (H. halys), geniş konukçu spektrumu ve küresel yayılışı nedeniyle önemli ekonomik kayıplara yol açan ve insan sağlığı üzerinde de olumsuz etkileri bulunan istilacı bir tarım zararlısıdır. Mevcut mücadele yöntemlerinin sınırlılıkları ve artan pestisit direnci, yeni hedef odaklı stratejilerin geliştirilmesini gerekli kılmaktadır. Bu çalışmada, böcek sinir sistemi için kritik öneme sahip asetilkolinesteraz (AChE) hedef alınmıştır. AChE'nin hedeflenmesi, yüksek etkinlik ve seçicilik gösteren pestisitlerin geliştirilmesine yönelik bir yaklaşım olarak değerlendirilmektedir. H. halys AChE'nin kristal yapısı henüz çözümlenmediğinden, NCBI veritabanından elde edilen amino asit dizisi ve şablon olarak Drosophila melanogaster AChE yapıları (PDB kimlikleri: 6XYS ve 6XYY) kullanılarak bir homoloji modeli oluşturulmuştur. Oluşturulan model üzerinde seçilen insektisitlere yönelik moleküler kenetlenme analizleri gerçekleştirilmiştir. Bağlanma enerjisi −8.0 kcal/mol'nin altında olan ve benzer etkileşim motifleri sergileyen bileşikler aday olarak önceliklendirilmiştir. Özellikle Tyr/Thr kalıntılarıyla hidrojen bağları ile Trp/Tyr aromatik ceplerindeki π–π ve π-alkil etkileşimleri ortak bağlanma motifleri olarak belirlenmiştir. Elde edilen bulgular, bu bileşiklerin AChE'yi hedefleyen yeni pestisitlerin geliştirilmesine yönelik yapısal başlangıç noktaları olarak değerlendirilebileceğini düşündürmektedir. Ancak, bu sonuçların in vitro ve in vivo çalışmalarla doğrulanması gerekmektedir.

Anahtar Kelimeler

• Asetilkolinesteraz
• halyomorpha halys
• moleküler kenetlenme
• pestisit
• tarım

Etik Beyan

Bu makale insan veya hayvan denekleri üzerinde herhangi bir çalışma içermediğinden etik onay gerektirmez.

Homology modeling and molecular docking of selected agricultural pesticides to Halyomorpha halys (Stål) (Hemiptera: Pentatomidae) acetylcholinesterase

Öz

Halyomorpha halys (H. halys) is an invasive agricultural pest that causes significant economic losses and negatively impacts human health due to its and global distribution. The limitations of current control methods and increasing pesticide resistance necessitate the development of new targeted strategies. In this study, acetylcholinesterase (AChE), which is critical for the insect nervous system, was targeted. Targeting AChE is considered an approach to developing pesticides that exhibit high efficacy and selectivity. Since the crystal structure of H. halys AChE has not been resolved, a homology model was constructed using the amino acid sequence retrieved from the NCBI database and the Drosophila melanogaster AChE structures (PDB IDs: 6XYS and 6XYY) as templates. Molecular docking analyses were performed on the created model for the selected insecticides. Compounds with binding energies below −8.0 kcal/mol and exhibiting similar interaction motifs were prioritized as candidates. Specifically, hydrogen bonds with Tyr/Thr residues and π–π and π-alkyl interactions in Trp/Tyr aromatic pockets were identified as common binding motifs. These findings suggest that the identified compounds may serve as structural starting points for the development of novel pesticides targeting AChE. However, these results should be validated by in vitro and in vivo studies.

Anahtar Kelimeler

• Asetilkolinesteraz
• agriculture
• halyomorpha halys
• molecular docking
• pesticide

Etik Beyan

This article does not require ethical approval because it does not contain any studies with human or animal subjects.

Kaynakça

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