ELEKTROMANYETİK DUYARLI YEŞİL ÇAY KATEŞİN TAŞIMA SİSTEMLERİ OLARAK KARBON NANOTÜPLER

Abstract

Tek duvarlı karbon nanotüpler (TDKN'ler), 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) TDKN'lere adsorpsiyonunu, etkileşim dinamiklerini ve elektriksel kontrollü salımını incelemek için moleküler dinamik (MD) simülasyonları kullanılmıştır. Elde edilen bulgular, EGK ve EGKG'nin TDKN'lerle en kararlı etkileşimleri sergilediğini göstermiştir; bu etkileşimler öncelikle gelişmiş π-π istifleme etkileşimleriyle yönlendirilmiştir. Bu, kateşin türevleri ve TDKN'ler arasında daha düşük Kök Ortalama Kare Sapması (KOKS) değerleri ve daha yakın etkileşim mesafeleriyle desteklenmiştir. Ayrıca, harici bir elektrik alanının kateşinler ve TDKN'ler 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; TDKN'ler 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) TDKN'lerin yeşil çay kateşinleri ve benzer yapısal özelliklere sahip diğer moleküller için elektriksel kontrollü ilaç taşıma araçları olarak özellikle uygun olabileceğini göstermektedir.

Keywords

• Yeşil çay kateşini
• Karbon nanotüpler
• Nanotaşıyıcı
• Moleküler dinamik simülasyonu

CARBON NANOTUBES AS ELECTROMAGNETICALLY RESPONSIVE GREEN TEA CATECHIN DELIVERY SYSTEMS

Abstract

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.

Keywords

• Green tea catechin
• Carbon nanotubes
• Nanocarrier
• Molecular dynamics simulation

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