STRUCTURAL INSIGHTS AND ANTICANCER POTENTIAL OF MELITTIN IN CD147 INTERACTION

Barış Denk

Article Details

STRUCTURAL INSIGHTS AND ANTICANCER POTENTIAL OF MELITTIN IN CD147 INTERACTION

Authors:

Barış Denk

Publisher:

Ankara University

Main Topics:

Eczacılık Biyokimyası | Eczacılıkta Analitik Kimya | Toksikoloji

Journal:

Ankara Üniversitesi Eczacılık Fakültesi Dergisi Vol.48 Issue 3, pp.912-919

Document Type:

Article

Publication Date:

10/2024

Document Language:

English

Document ID (Org No.):

2001319059

pISSN:

1015-3918

Keywords:

Abstract:

 Objective: This study investigates the interaction between melittin PDB ID: 2MLT, a bioactive peptide from honeybee venom, and CD147 PDB ID: 5XF0, a glycosylated transmembrane protein implicated in tumor progression. Material and Method: Employing molecular docking and bioinformatics tools, our structural analysis reveals diverse binding features, including hydrogen bonds, salt bridges, and non-bonded contacts, between the CD147 complex and melittin. Result and Discussion: Non-bonded interactions between 2MLT and specific amino acids Gly181 and Arg201 of CD147 are highlighted, resembling aspects of the CypACD147 binding mechanism Pro180-Gly181 and Arg201. The elevated anticancer potential of 2MLT was substantiated by utilizing the AntiCP 2.0 server and the ENNAACT server, employing machine learning and artificial neural network algorithms. Additionally, hydrophobicity analysis aligns with characteristics associated with anticancer peptides. Notably, thermodynamic stability variations with temperature underscore the robust binding affinity of 2MLT to the 5XF0 receptor. While our study comprehensively explores molecular interactions and predictive analyses, further in vitro and in vivo investigations are crucial to validate these findings for potential therapeutic applications.

 Objective: This study investigates the interaction between melittin PDB ID: 2MLT, a bioactive peptide from honeybee venom, and CD147 PDB ID: 5XF0, a glycosylated transmembrane protein implicated in tumor progression. Material and Method: Employing molecular docking and bioinformatics tools, our structural analysis reveals diverse binding features, including hydrogen bonds, salt bridges, and non-bonded contacts, between the CD147 complex and melittin. Result and Discussion: Non-bonded interactions between 2MLT and specific amino acids Gly181 and Arg201 of CD147 are highlighted, resembling aspects of the CypACD147 binding mechanism Pro180-Gly181 and Arg201. The elevated anticancer potential of 2MLT was substantiated by utilizing the AntiCP 2.0 server and the ENNAACT server, employing machine learning and artificial neural network algorithms. Additionally, hydrophobicity analysis aligns with characteristics associated with anticancer peptides. Notably, thermodynamic stability variations with temperature underscore the robust binding affinity of 2MLT to the 5XF0 receptor. While our study comprehensively explores molecular interactions and predictive analyses, further in vitro and in vivo investigations are crucial to validate these findings for potential therapeutic applications.

 Objective: This study investigates the interaction between melittin PDB ID: 2MLT, a bioactive peptide from honeybee venom, and CD147 PDB ID: 5XF0, a glycosylated transmembrane protein implicated in tumor progression. Material and Method: Employing molecular docking and bioinformatics tools, our structural analysis reveals diverse binding features, including hydrogen bonds, salt bridges, and non-bonded contacts, between the CD147 complex and melittin. Result and Discussion: Non-bonded interactions between 2MLT and specific amino acids Gly181 and Arg201 of CD147 are highlighted, resembling aspects of the CypACD147 binding mechanism Pro180-Gly181 and Arg201. The elevated anticancer potential of 2MLT was substantiated by utilizing the AntiCP 2.0 server and the ENNAACT server, employing machine learning and artificial neural network algorithms. Additionally, hydrophobicity analysis aligns with characteristics associated with anticancer peptides. Notably, thermodynamic stability variations with temperature underscore the robust binding affinity of 2MLT to the 5XF0 receptor. While our study comprehensively explores molecular interactions and predictive analyses, further in vitro and in vivo investigations are crucial to validate these findings for potential therapeutic applications.

 Amaç: Bu çalışma, arı zehrinden elde edilen biyoaktif bir peptit olan melittin PDB ID: 2MLT ile tümör ilerlemesinde rol oynayan bir glikozile transmembran protein olan CD147 PDB ID: 5XF0 arasındaki etkileşimi incelemektedir. Gereç ve Yöntem: Moleküler bağlanma ve biyoinformatik araçlar kullanılarak yürütülen yapısal analizimiz, CD147 kompleksi ile melittin arasında hidrojen bağları, tuz köprüleri ve bağlanmamış temaslar dahil olmak üzere çeşitli bağlanma özelliklerini ortaya çıkarmaktadır. Sonuç ve Tartışma: 2MLT ile CD147nin belirli amino asitleri Gly181 ve Arg201 arasındaki etkileşimlerin, CypACD147 bağlanma mekanizmasına Pro180-Gly181 ve Arg201 benzer şekilde oluştuğu gözlemlenmiştir. 2MLTnin yüksek antikanser potansiyeli, AntiCP 2.0 server ve ENNAACT server kullanılarak, makine öğrenimi ve yapay sinir ağı algoritmalarını içeren yöntemlerle desteklenmiştir. Ayrıca, hidrofobiklik analizi, antikanser peptitlerle ilişkilendirilen özelliklerle uyumludur. Özellikle, sıcaklıkla olan termodinamik stabilite değişiklikleri, 2MLTnin 5XF0 reseptörüne güçlü bağlanma eğilimini vurgulamaktadır. Çalışmamız, moleküler etkileşimlerin kapsamlı bir keşfini ve analizlerini sunarken, bu bulguların potansiyel terapötik uygulamalar için geçerliliğini doğrulamak için ileri in vitro ve in vivo çalışmalarının zorunlu olduğunu belirtmektedir.

Article Details

STRUCTURAL INSIGHTS AND ANTICANCER POTENTIAL OF MELITTIN IN CD147 INTERACTION

Authors:

Barış Denk

Publisher:

Ankara University

Main Topics:

Eczacılık Biyokimyası | Eczacılıkta Analitik Kimya | Toksikoloji

Journal:

Ankara Üniversitesi Eczacılık Fakültesi Dergisi Vol.48 Issue 3, pp.912-919

Document Type:

Article

Publication Date:

10/2024

Document Language:

English

Document ID (Org No.):

2001319059

pISSN:

1015-3918

Anticancer peptides

CD147

cyclophilins

melittin

molecular dockingAntikanser peptidler

CD147

melittin

moleküler bağlanma

siklofilinler

Issues

Article Details

Authors: Barış Denk

Publisher: Ankara University

Main Topics: Eczacılık Biyokimyası | Eczacılıkta Analitik Kimya | Toksikoloji

Journal: Ankara Üniversitesi Eczacılık Fakültesi Dergisi Vol.48 Issue 3, pp.912-919

Document Type: Article

Publication Date: 10/2024

Document Language: English

Document ID (Org No.): 2001319059

pISSN: 1015-3918

Issues

Authors:

Barış Denk

Publisher:

Ankara University

Main Topics:

Eczacılık Biyokimyası | Eczacılıkta Analitik Kimya | Toksikoloji

Journal:

Ankara Üniversitesi Eczacılık Fakültesi Dergisi Vol.48 Issue 3, pp.912-919

Document Type:

Article

Publication Date:

10/2024

Document Language:

English

Document ID (Org No.):

2001319059

pISSN:

1015-3918