SİLİCO HEDEF BALIKÇILIĞI VE MOLEKÜLER YERLEŞTİRME TEKNİKLERİNİ BİRLİKTE KULLANARAK PARLAK MAVİ'NİN POTANSİYEL BİYOTEKNOLOJİK HEDEFLERİNİN BELİRLENMESİ

Yıl 2025, Cilt: 13 Sayı: 2, 45 - 59, 29.12.2025

Mehmet Karadayı , Selin Doğan , Taha Yasin Koç , Yusuf Gülşahin , Medine Güllüce

https://izlik.org/JA64MH79RZ

Öz

Brilliant blue (C47H49N3O7S2), benzenemethanaminium veya E133 olarak da bilinen, endüstriyel alanda en yaygın kullanılan gıda renklendiricilerinden biridir. Gıda mevzuatlarında brilliant blue kullanımı genel olarak güvenli kabul edilse de, sentetik yapısı ve moleküler yapısındaki aktif grupların varlığı nedeniyle beslenme ve sağlık uzmanları arasında artan bir endişe bulunmaktadır. Bu bağlamda, bu çalışma brilliant blue’nun potansiyel insan hedeflerini güncel in silico (bilgisayar destekli) araçlar kullanarak araştırmak amacıyla yürütülmüştür. Bu amaçla, brilliant blue’nun 3B moleküler yapısı PubChem Veritabanı’ndan (CID: 136664753) elde edilmiştir. Hedef belirleme çalışmaları, verilen molekül için birden fazla hedefle etkileşimi öngören açık erişimli bir web sunucusu olan TargetNet kullanılarak gerçekleştirilmiştir. Ardından, elde edilen sonuçlar Schrödinger Maestro Suite (sürüm 13.9) kullanılarak moleküler yerleştirme (docking) çalışmalarıyla analiz edilmiştir. Hedef avcılığı çalışmalarına göre -hydroxytryptamine_receptor_1E, Bcl-2-related_protein_A1, Caspase-9, COUP_transcription_factor_2, Cytochrome_P450_2C9, DNA_(cytosine-5)-methyltransferase_1, DNA_dCdU-editing_enzyme_APOBEC-3A, Dual_specificity_protein_phosphatase_3, Galanin_receptor_type_3, G-protein_coupled_receptor_35, Hepatocyte_nuclear_factor_4-alpha, Nuclear_receptor_ROR-alpha, Perilipin-1, Perilipin-5, Toll-like_receptor_9, Tyrosine-protein_kinase_Fyn olmak üzere 16 potansiyel insan hedefi belirlendi. Moleküler yerleştirme sonuçları, brilliant blue ile bu hedefler arasındaki etkileşimleri ve bağlanma afinitelerini ortaya koymuş olup, bağlanma enerjilerinin -4.447 ile -7.604 kcal/mol arasında değiştiği belirlenmiştir. Böylece, brilliant blue’nun potansiyel insan hedefleri hakkında biyoteknoloji araştırmaları açısından değerli bilgiler elde edilmiştir.

Anahtar Kelimeler

E133 , Gıda renklendirici , Hedef balıkçılığı , Moleküler yerleştirme , Silico hedef araçları.

DETERMINATION OF POTENTIAL BIOTECHNOLOGICAL TARGETS OF BRILLIANT BLUE BY USING COMBINATION OF IN SILICO TARGET FISHING AND MOLECULAR DOCKING TECHNIQUES

https://izlik.org/JA64MH79RZ

Öz

Brillant blue (C47H49N3O7S2), also known as benzenemethanaminium or E133, is one of the most industrially used food colorant. Although use of brilliant blue is commonly accepted as safe in the food regulations, there is a growing concern in the nutrition and health experts due to its synthetic nature and presence of active groups in its molecular structure. In this regard, the present study conducted to investigate potential human targets of brilliant blue by using recent in silico tools. For this, 3D molecular structure of brilliant blue was obtained from PubChem Database (CID: 136664753). Target fishing studies was performed by using TargetNet, an open web server predicting the binding of multiple targets for the given molecules. Then, the results were further analyzed by molecular docking studies using Schrödinger Maestro Suite (ver. 13.9). According to the target fishing studies, 16 potential human targets including 5-hydroxytryptamine_receptor_1E, Bcl-2-related_protein_A1, Caspase-9, COUP_transcription_factor_2, Cytochrome_P450_2C9, DNA_(cytosine-5)-methyltransferase_1, DNA_dCdU-editing_enzyme_APOBEC-3A, Dual_specificity_protein_phosphatase_3, Galanin_receptor_type_3, G-protein_coupled_receptor_35, Hepatocyte_nuclear_factor_4-alpha, Nuclear_receptor_ROR-alpha, Perilipin-1, Perilipin-5, Toll-like_receptor_9, Tyrosine-protein_kinase_Fyn were determined. Molecular docking results revealed and validated the interactions, binding affinities between brilliant blue and the targets varied from -4.447 to -7.604 kcal/mol. Thus, a valuable information on the potential targets of brilliant blue was gained for the biotechnology research.

Anahtar Kelimeler

E133; Food colarant , In silico target tools , Molecular docking , Target fishing.

Kaynakça

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