CARBON NANOTUBES AS ELECTROMAGNETICALLY RESPONSIVE GREEN TEA CATECHIN DELIVERY SYSTEMS

Handan Emişoğlu Külahlı; Mehdi Meran

Makale detayları

CARBON NANOTUBES AS ELECTROMAGNETICALLY RESPONSIVE GREEN TEA CATECHIN DELIVERY SYSTEMS

Yazarlar:

Handan Emişoğlu Külahlı | Mehdi Meran

Yayıncı:

Mugla Sitki Kocman University

Ana Başlıklar:

Nanobiyoteknoloji | Nanokimya | Biyolojik Olarak Aktif Moleküller

Dergi:

Mugla Journal of Science and Technology Vol.10 Issue 2, pp.68-77

Belge Tipi:

Makale

Yayın Tarihi:

12/2024

Belge Dili:

İngilizce

Document ID (Org No.):

2001336597

pISSN:

2149-3596

Anahtar kelimeler:

Özet:

 Single-walled carbon nanotubes SWNTs have emerged as promising drug delivery vehicles due to their exceptional structural and chemical properties. This study employs molecular dynamics MD simulations to investigate the adsorption, interaction dynamics, and electrically controlled release of green tea catechin derivatives, epigallocatechin EGC and epigallocatechin gallate EGCG, onto armchair SWNTs with chiralities 10,10, 12,12, and 14,14. Our findings demonstrate that EGC and EGCG exhibit the most stable interactions with SWNTs, primarily driven by enhanced π-π stacking interactions. This is evidenced by lower Root Mean Square Deviation RMSD values and closer interaction distances between the catechin derivatives and the SWNTs. Furthermore, we explore the influence of an external electric field on the van der Waals interaction energies between the catechins and SWNTs. Our results indicate that the application of an electric field can effectively modulate these interactions, providing a potential mechanism for controlled drug release. Among the studied SWNTs, the 14,14 SWNT consistently exhibits the strongest interactions with the catechin derivatives and demonstrates the most responsive behavior to electric field modulation. These findings suggest that 14,14 SWNTs may be particularly suitable as electrically controlled drug delivery vehicles for green tea catechins and other molecules with similar structural characteristics.

 Single-walled carbon nanotubes SWNTs have emerged as promising drug delivery vehicles due to their exceptional structural and chemical properties. This study employs molecular dynamics MD simulations to investigate the adsorption, interaction dynamics, and electrically controlled release of green tea catechin derivatives, epigallocatechin EGC and epigallocatechin gallate EGCG, onto armchair SWNTs with chiralities 10,10, 12,12, and 14,14. Our findings demonstrate that EGC and EGCG exhibit the most stable interactions with SWNTs, primarily driven by enhanced π-π stacking interactions. This is evidenced by lower Root Mean Square Deviation RMSD values and closer interaction distances between the catechin derivatives and the SWNTs. Furthermore, we explore the influence of an external electric field on the van der Waals interaction energies between the catechins and SWNTs. Our results indicate that the application of an electric field can effectively modulate these interactions, providing a potential mechanism for controlled drug release. Among the studied SWNTs, the 14,14 SWNT consistently exhibits the strongest interactions with the catechin derivatives and demonstrates the most responsive behavior to electric field modulation. These findings suggest that 14,14 SWNTs may be particularly suitable as electrically controlled drug delivery vehicles for green tea catechins and other molecules with similar structural characteristics.

 Single-walled carbon nanotubes SWNTs have emerged as promising drug delivery vehicles due to their exceptional structural and chemical properties. This study employs molecular dynamics MD simulations to investigate the adsorption, interaction dynamics, and electrically controlled release of green tea catechin derivatives, epigallocatechin EGC and epigallocatechin gallate EGCG, onto armchair SWNTs with chiralities 10,10, 12,12, and 14,14. Our findings demonstrate that EGC and EGCG exhibit the most stable interactions with SWNTs, primarily driven by enhanced π-π stacking interactions. This is evidenced by lower Root Mean Square Deviation RMSD values and closer interaction distances between the catechin derivatives and the SWNTs. Furthermore, we explore the influence of an external electric field on the van der Waals interaction energies between the catechins and SWNTs. Our results indicate that the application of an electric field can effectively modulate these interactions, providing a potential mechanism for controlled drug release. Among the studied SWNTs, the 14,14 SWNT consistently exhibits the strongest interactions with the catechin derivatives and demonstrates the most responsive behavior to electric field modulation. These findings suggest that 14,14 SWNTs may be particularly suitable as electrically controlled drug delivery vehicles for green tea catechins and other molecules with similar structural characteristics.

 Tek duvarlı karbon nanotüpler TDKNler, üstün yapısal ve kimyasal özellikleri nedeniyle umut verici ilaç taşıma araçları olarak ortaya çıkmıştır. Bu çalışmada, yeşil çay kateşin türevleri olan epigallokateşin EGK ve epigallokateşin gallatın EGKG, 10,10, 12,12 ve 14,14 kiralitelerine sahip koltuk tipi armchair TDKNlere adsorpsiyonunu, etkileşim dinamiklerini ve elektriksel kontrollü salımını incelemek için moleküler dinamik MD simülasyonları kullanılmıştır. Elde edilen bulgular, EGK ve EGKGnin TDKNlerle en kararlı etkileşimleri sergilediğini göstermiştir; bu etkileşimler öncelikle gelişmiş π-π istifleme etkileşimleriyle yönlendirilmiştir. Bu, kateşin türevleri ve TDKNler arasında daha düşük Kök Ortalama Kare Sapması KOKS değerleri ve daha yakın etkileşim mesafeleriyle desteklenmiştir. Ayrıca, harici bir elektrik alanının kateşinler ve TDKNler arasındaki van der Waals etkileşim enerjileri üzerindeki etkisini araştırılmıştır. Elde edilen sonuçlar, bir elektrik alanı uygulamasının bu etkileşimleri etkili bir şekilde modüle edebildiğini göstermekte ve kontrollü ilaç salımı için potansiyel bir mekanizma sunmuştur. Çalışmada; TDKNler arasında, 14,14 TDKN tutarlı bir şekilde kateşin türevleriyle en güçlü etkileşimleri sergilemekte ve elektrik alanı modülasyonuna en duyarlı davranışı göstermektedir. Elde edilen bulgular, 14,14 TDKNlerin yeşil çay kateşinleri ve benzer yapısal özelliklere sahip diğer moleküller için elektriksel kontrollü ilaç taşıma araçları olarak özellikle uygun olabileceğini göstermektedir.

Makale detayları

CARBON NANOTUBES AS ELECTROMAGNETICALLY RESPONSIVE GREEN TEA CATECHIN DELIVERY SYSTEMS

Yazarlar:

Handan Emişoğlu Külahlı | Mehdi Meran

Yayıncı:

Mugla Sitki Kocman University

Ana Başlıklar:

Nanobiyoteknoloji | Nanokimya | Biyolojik Olarak Aktif Moleküller

Dergi:

Mugla Journal of Science and Technology Vol.10 Issue 2, pp.68-77

Belge Tipi:

Makale

Yayın Tarihi:

12/2024

Belge Dili:

İngilizce

Document ID (Org No.):

2001336597

pISSN:

2149-3596

Green tea catechin

Carbon nanotubes

Nanocarrier

Molecular dynamics simulationYeşil çay kateşini

Karbon nanotüpler

Nanotaşıyıcı

Moleküler dinamik simülasyonu

Sayı

Makale detayları

Yazarlar: Handan Emişoğlu Külahlı | Mehdi Meran

Yayıncı: Mugla Sitki Kocman University

Ana Başlıklar: Nanobiyoteknoloji | Nanokimya | Biyolojik Olarak Aktif Moleküller

Dergi: Mugla Journal of Science and Technology Vol.10 Issue 2, pp.68-77

Belge Tipi: Makale

Yayın Tarihi: 12/2024

Belge Dili: İngilizce

Document ID (Org No.): 2001336597

pISSN: 2149-3596

Sayı

Yazarlar:

Handan Emişoğlu Külahlı | Mehdi Meran

Yayıncı:

Mugla Sitki Kocman University

Ana Başlıklar:

Nanobiyoteknoloji | Nanokimya | Biyolojik Olarak Aktif Moleküller

Dergi:

Mugla Journal of Science and Technology Vol.10 Issue 2, pp.68-77

Belge Tipi:

Makale

Yayın Tarihi:

12/2024

Belge Dili:

İngilizce

Document ID (Org No.):

2001336597

pISSN:

2149-3596