Efficient detection of thioguanine drug using boron nitride nanocage: DFT outlook of solvent effect and AIM analysis

Khezri, Behrooz; Maskanati, Maryam; Ghanemnia, Nahal; Gokeh, Masoumeh Shabani; Rezaei, Sina; Chang, Leilei

doi:10.1016/j.inoche.2021.109015

Cited by 9 publications

(2 citation statements)

References 63 publications

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“…Since the advent of nanomaterials, the application of nanodrug delivery has been increasingly applied in cancer therapy using nanocages, nanotubes, covalent organic frameworks, and a host of other types of nanomaterials due generally to the fact that drug nanoparticles have increased solubility and thus enhanced bioavailability due to their small size and large surface area, as well as a comparative ability to cross the blood brain barrier, enter the pulmonary system, and be absorbed through the skin endothelial cells . Lately, the B 12 N 12 nanocage has been used in theoretical cancer drug delivery studies owing to its high efficiency as an adsorbent for many cancer drugs such as melphalan, chlormethine, thioguanine, and curcumin as well as fluorouracil. − A 2021 study by Christian et al used the density functional theory (DFT) method to theoretically evaluate the adsorption of melphalan, an alkylating agent, using five different nanocages including B 12 N 12 . The study summarily showed that of the five nanocages B 12 N 12 , B 12 C 6 N 6 , and B 6 C 12 N 6 were the most efficient adsorbents for melphalan delivery with suitable desorption time and a negligible solvent effect.…”

Section: Introductionmentioning

confidence: 99%

Therapeutic Potential of B₁₂N₁₂-X (X = Au, Os, and Pt) Nanostructured as Effective Fluorouracil (5Fu) Drug Delivery Materials

Chukwuemeka

Louis

Benjamin

et al. 2023

ACS Appl. Bio Mater.

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In view of the research-substantiated comparative efficiency of nontoxic and bioavailable nanomaterials synergic with human systems for drug delivery, this work was aimed at studying the comparative efficiency of transition metal (Au, Os, and Pt)-decorated B 12 N 12 nanocages in the adsorption of fluorouracil (5Fu), an antimetabolite-classed anticarcinogen administered for cancers of the breast, colon, rectum, and cervix. Three different metal-decorated nanocages interacted with 5Fu drug at the oxygen (O) and fluorine (F) sites, resulting in six adsorbent−adsorbate systems whose reactivity and sensitivity were investigated using density functional theory computation at the B3LYP/def2TZVP level of theory with special emphasis on the structural geometry, electronic, and topology analysis as well as the thermodynamic properties of the systems. While the electronic studies predicted Os@F as having the lowest and most favorable E gp and E ad of 1.3306 eV and −11.9 kcal/mol, respectively, the thermodynamic evaluation showed Pt@F to have the most favorable thermal energy (E), heat capacity (C p ), and entropy (ΔS) values as well as negative ΔH and ΔG while the adsorption studies showed that the greatest degree of chemisorption with E ad magnitude of −204.5023 kcal/mol was observed in energies ranging from −12.0 to 138.4 kcal/mol with Os@F and Au@F at the lower and upper borders. The quantum theory of atoms in molecules results show that the six systems had noncovalent interactions as well as a certain degree of partial covalency but none showed covalent interaction while the noncovalent interaction analysis corroborated this by showing that the six systems had favorable interactions, though of varying degrees, with very little trace of steric hindrance or electrostatic interactions. Overall, the study showed that notwithstanding the good performance of the six adsorbent systems considered, the Pt@F and Os@F showed the most favorable potential for the delivery of 5Fu.

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Section: Introductionmentioning

confidence: 99%

Therapeutic Potential of B₁₂N₁₂-X (X = Au, Os, and Pt) Nanostructured as Effective Fluorouracil (5Fu) Drug Delivery Materials

Chukwuemeka

Louis

Benjamin

et al. 2023

ACS Appl. Bio Mater.

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“…A key requirement for a drug delivery system is that the delivery of the drug to the targeted sites needs to be associated with a considerable decrease in adverse effects. It is worth mentioning that the experimental research in this field is rather long and expensive, and thereby computational studies can effectively help experimentalists in the design of nanocarriers [30][31][32][33][34][35][36][37][38][39][40][41][42][43][44][45]. In this regard, the nature of the interactions between drugs and nanostructures emerges as an essential step.…”

Section: Introductionmentioning

confidence: 99%

Boron Clusters in Biomedical Applications: A Theoretical Viewpoint

Shakerzadeh¹,

Tahmasebi²,

Duong³

et al. 2022

Characteristics and Applications of Boron

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In this chapter, we presented an analysis of the recent advances in the applications of boron clusters in biomedical fields such as the development of biosensors and drug delivery systems on the basis of quantum chemical calculations. Biosensors play an essential role in many sectors, e.g., law enforcement agencies for sensing illicit drugs, medical communities for detecting overdosed medications from human and animal bodies, etc. The drug delivery systems have theoretically been proposed for many years and subsequently implemented by experiments to deliver the drug to the targeted sites by reducing the harmful side effects significantly. Boron clusters form a rich and colorful family of atomic clusters due to their unconventional structures and bonding phenomena. Boron clusters and their complexes have various biological activities such as the drug delivery, imaging for diagnosis, treatment of cancer, and probe of protein-biomolecular interactions. For all of these reactivities, the interaction mechanisms and the corresponding energetics between biomaterials and boron clusters are of essential importance as a basic step in the understanding, and thereby design of relevant materials. During the past few years, attempts have been made to probe the nature of these interactions using quantum chemical calculations mainly with density functional theory (DFT) methods. This chapter provides a summary of the theoretical viewpoint on this issue.

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First principle studies revealing the effect of O2, CO2, and H2 adsorption on field emission behaviour of graphene

Mao

2022

Applied Surface Science

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Efficient detection of thioguanine drug using boron nitride nanocage: DFT outlook of solvent effect and AIM analysis

Cited by 9 publications

References 63 publications

Therapeutic Potential of B₁₂N₁₂-X (X = Au, Os, and Pt) Nanostructured as Effective Fluorouracil (5Fu) Drug Delivery Materials

Therapeutic Potential of B₁₂N₁₂-X (X = Au, Os, and Pt) Nanostructured as Effective Fluorouracil (5Fu) Drug Delivery Materials

Boron Clusters in Biomedical Applications: A Theoretical Viewpoint

First principle studies revealing the effect of O2, CO2, and H2 adsorption on field emission behaviour of graphene

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Efficient detection of thioguanine drug using boron nitride nanocage: DFT outlook of solvent effect and AIM analysis

Cited by 9 publications

References 63 publications

Therapeutic Potential of B12N12-X (X = Au, Os, and Pt) Nanostructured as Effective Fluorouracil (5Fu) Drug Delivery Materials

Therapeutic Potential of B12N12-X (X = Au, Os, and Pt) Nanostructured as Effective Fluorouracil (5Fu) Drug Delivery Materials

Boron Clusters in Biomedical Applications: A Theoretical Viewpoint

First principle studies revealing the effect of O2, CO2, and H2 adsorption on field emission behaviour of graphene

Contact Info

Product

Resources

About

Therapeutic Potential of B₁₂N₁₂-X (X = Au, Os, and Pt) Nanostructured as Effective Fluorouracil (5Fu) Drug Delivery Materials

Therapeutic Potential of B₁₂N₁₂-X (X = Au, Os, and Pt) Nanostructured as Effective Fluorouracil (5Fu) Drug Delivery Materials