Theoretical study of the interaction between carbon nanotubes and carboplatin anticancer molecules

Abstract

Full DFT calculations were investigated to study the interactions between single wall functionalized carbon-based metallic nanotubes (CNTs) with carboplatin anticancer drugs (CPT). The geometry of the CNT-carboplatin was optimized considering different molecular configurations on inner and outer surfaces of the nanotube. Simulation results show that the most stable physisorption state for molecules is located inside the nanotube in a parallel configuration. More, we demonstrated that the molecular physisorption was reinforced as soon as the number of encapsulated carboplatin molecules increased, leading to a favored state where the nanovector is fulfilled by the drug. Moreover, all theoretical results show that the therapeutic agent is not affected when it is attached onto CNTs.

Continuum Modelling for Encapsulation of Anticancer Drugs inside Nanotubes

“…Further research should investigate the acceptance of these drugs entering a semi-infinite tube when they are outside the nanotube as well as the different configurations of a number of drug molecules inside the tube, such as line chain, zigzag, and spiral configurations. ≈4.90 [18,19] ≈6.6 [22] >4.25 [16] ≈6 [14] >4 [15] 6.452 ≈6.9 [27] 10.208 >8.855 [20] BNNTs 5.497 >4 [15] ≈4.88 [19] ≈4.75 [23] 6.459 7 [26] ≈6.9 [28] ≈8.3 [29] 10.209 >9 [24] SiNTs 5.691 ≈5.23…”

“…Their results show that the van der Waals interaction between CAR and BNNTs has an influence on encapsulating the drug into BNNTs [26]. El Khalifi et al investigated the interactions and loading of CAR anticancer drugs inside single-walled (10, 10) CNTs using density functional theory (DFT) calculations, and they found that the stability of the carboplatin molecule inside the (10, 10) CNTs is strong and that the deep energy well is around −0.55 (eV) [27] Moreover, El Khalifi et al studied the stability and mechanism of CAR molecules inside (10, 10) BNNTs using MD simulations, and their results indicate that there is a large storage capacity for CAR molecules in BNNTs. In addition, the interaction energy between the CAR molecule and BNNTs is about −40 (kcal/mol) [28].…”

A potential solution to avoid overdose of mixed drugs in the event of Covid-19: Nanomedicine at the heart of the Covid-19 pandemic

“…In recent years, nanomedicine has experienced significant development since it allows drugs to be delivered at the targeted cell. Using nanovectors such as nanotubes (of different constitutions) [ [17] , [18] , [19] , [20] , [21] ] or nanoflakes (of different constitutions) [ 22 , 23 ], researchers can now safely transport drug molecules to their target and attack only the diseased part organs. Among the great diversity of nanovectors, boron nitride oxide nanoflakes (BNO) have recently attracted particular interest due to their bio human compatibility [ 24 , 25 ].…”

On the perfect diameter condition to optimize the antibiotic nanoencapsulation: case of gramicidin

“…The quality and the control of the inner part of the nanopore could thus be managed and could yield to the creation of biomimetic nanopore when ionic channel will be translocated inside the nanopore. We can also imagine that the new biomimetic channel developed in this way could be used as a future cargo to transport the encapsulated drug until its target in order to repair or to ameliorate the current medical treatments [28][29][30][31]. The development of high performing calculations allows now to study in global realistic view any system and to predict in a relatively low error the behavior of complex system.…”