Simulation and computational study of graphene oxide nano-carriers, absorption, and release of the anticancer drug of camptothecin

Abstract

The structure of nano-graphene oxide, due to its special properties such as hydrophilicity, special surface and suitable biocompatibility, the possibility of high loading of hydrophilic and hydrophobic drugs, has attracted special attention in drug release. In this study, after simulating and optimizing the structure of nano-graphene and then nano-graphene oxide (NGO), it was used to load the anti-cancer drug of camptothecin (CA) in aqueous medium and the optimal conditions for achieving maximum loading efficiency of the drug were investigated. Due to the structure of the drug, there are two forms of lactone ring and carboxylate, which if the lactone ring form is predominant, the effectiveness of the drug is increased, which depends on the pH of environment.The calculated thermodynamic and structural results show that the solubility of the drug in relation to nano-graphene and its lactone ring state are maintained by using nano-graphene oxide. By folic acid as an intermediate in aqueous medium, the drug is released to form of lactone ring and is increased the effectiveness of drug. Lactony is maintained the drug structure and is increased the drug effectiveness. The results show that the presence of the ring in the drug structure and its binding to the mediator of folic acid to nano-graphene oxide is a stabilizing factor of keto tautomer. The calculation of vibrational frequencies show that the presence of folic acid intermediate reduces the vibrational frequency of the hydroxyl group (OH) so that its absorption energy (Ead) is equal to the lowest value 65.24 a.u.

Unleashing the Potential of Camptothecin: Exploring Innovative Strategies for Structural Modification and Therapeutic Advancements

“…Strengths and Limitations of Passive Targeting. Beyond the prototypical examples discussed, various nanoencapsulation techniques have emerged for CPT delivery, including nanoliposomes, 132 polymeric nanoparticles, 133 gold nanoparticles, 134 graphene oxide, 135 quantum dots, 136 and DNA nanostructures. 137 These ingenious systems effectively improve the solubility, stability, and pharmacokinetics of CPTs while mitigating toxic side effects.…”

Computational approaches to delivery of anticancer drugs with multidimensional nanomaterials

“…Hexagonal boron nitride (h – BN) and boron carbide (BC 3 ) are even better candidates for vectorization as they exhibit unique features such as structural stability, highly targeted delivery, and tunable band gap in the case of BC 3 . Both experimental and computational studies have thoroughly investigated drug uptake and release using these materials [53] , [54] . Recently, MD simulations have been shown to serve as a powerful tool for evaluating various physico – chemical mechanisms that are associated with drug delivery.…”

“…The interaction energy was estimated using expressions to the one above. The study considered two active structural formats (i.e., ester ring (lactone) and open ring (carboxylate) forms), which depend on the pH conditions [53] , [54] , [55] . The nanoscale surface behavior and characteristic electrical and structural properties of the model host and guest complexes were analyzed in terms of HOMO and LUMO energies of molecules.…”

“…Moreover, the interactions between NGO / FA and CA are stronger due to the stabilization of the keto tautomer (lactone) of CA in the presence of the FA molecule. [53] . In 2021, Cao et al reported a comparative study using DFT simulations to evaluate the adsorption behavior of flutamide (FLU) drug on three nanosheet platforms: pristine graphene (PG), hexagonal boron-nitride (h – BN) and boron carbide (BC 3 ).…”

Study of the Fe3O4@ZIF-8@Sor Composite Modified by Tannic Acid for the Treatment of Sorafenib-Resistant Hepatocellular Carcinoma

“…Nanomaterials, as previously described, can serve as effective carriers of chemotherapeutic agents and have promising applications in improving therapeutic effects, enhancing bioavailability, and reducing side effects. There are varying nanomaterials, such as graphene oxide, 7 hydroxyapatite, 8 nanopolymers, 9 and liposomes. 10 Different nanomaterials may confer new properties while loading drugs.…”