Simulation of adsorption and release of doxepin onto ZIF-8 including in vitro cellular toxicity and viability

Dou, Xiaoliang; Keywanlu, Maryam; Tayebee, Reza; Mahdavi, Behnam

doi:10.1016/j.molliq.2021.115557

Cited by 31 publications

(9 citation statements)

References 31 publications

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“…Computational studies can be helpful to assess the MOF’s potential for e.g. drug delivery without extensive experiments. − In this study, MUT-2, a new NO 2 -functionalized 3D IMOF with helical channels, is reported. Its potential for drug loading was evaluated computationally.…”

Section: Introductionmentioning

confidence: 99%

Two-Fold Homointerpenetrated Metal–Organic Framework with the Potential for Anticancer Drug Loading Using Computational Simulations

Alavijeh

Akhbari

Tylianakis

et al. 2021

Crystal Growth & Design

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A new 2-fold homointerpenetrated metal–organic framework with one-dimensional helical channels along [100] direction with the formula {[Zn(NO2-BDC)]·DMF} n (MUT-2) was synthesized and characterized by single-crystal X-ray crystallography. This MOF with NO2-decorated channels was obtained from the self-assembly of 2-nitroterephthalic acid (NO2-H2BDC) as the organic ligand and Zn(NO3)2·6H2O as metallic nodes. The structural properties of the MOF were estimated theoretically by computational simulations. In addition, the potential of MUT-2 for drug loading, i.e. 5-FU as an anticancer drug molecule model, was evaluated computationally. The results were compared with those for MOF-123, which has also been studied for the same purpose, and MUT-2 performed better than MOF-123. The obtained results show a higher surface area (1250 m2/g), larger free volume (60%), and better drug loading (841 mg/g) for MUT-2 in comparison with MOF-123 with 1120 m2/g surface area, 47% free volume, and 453.9 mg/g drug loading.

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Section: Introductionmentioning

confidence: 99%

Two-Fold Homointerpenetrated Metal–Organic Framework with the Potential for Anticancer Drug Loading Using Computational Simulations

Alavijeh

Akhbari

Tylianakis

et al. 2021

Crystal Growth & Design

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“…The adsorption energy may be used to determine how efficiently tetracycline is absorbed by an adsorbent . The more the negative value of adsorption energy, the stronger the structure after adsorption. , From the results in the table, it was observed that all systems possess the chemosorption type of adsorption based on the negative enthalpy of adsorption with energies ranging between −17.0931 and −17.2171 eV. It was also observed that the differences in the adsorption energies of all the systems are relatively negligible even though tc_ptp7_Ti@GP_BN (−17.2171 eV) and tc_ptp5_Ti@GP_BN (−17.2165 eV) exhibited the highest energies as presented in Table .…”

Section: Resultsmentioning

confidence: 97%

Impact of Polythiophene ((C₄H₄S)_n; n = 3, 5, 7, 9) Units on the Adsorption, Reactivity, and Photodegradation Mechanism of Tetracycline by Ti-Doped Graphene/Boron Nitride (Ti@GP_BN) Nanocomposite Materials: Insights from Computational Study

Agurokpon,

Louis,

Benjamin

et al. 2023

ACS Omega

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This study addresses the formidable persistence of tetracycline (TC) in the environment and its adverse impact on soil, water, and microbial ecosystems. To combat this issue, an innovative approach by varying polythiophene ((C4H4S) n ; n = 3, 5, 7, 9) units and the subsequent interaction with Ti-doped graphene/boron nitride (Ti@GP_BN) nanocomposites was applied as catalysts for investigating the molecular structure, adsorption, excitation analysis, and photodegradation mechanism of tetracycline within the framework of density functional theory (DFT) at the B3LYP-gd3bj/def2svp method. This study reveals a compelling correlation between the adsorption potential of the nanocomposites and their corresponding excitation behaviors, particularly notable in the fifth and seventh units of the polythiophene configuration. These units exhibit distinct excitation patterns, characterized by energy levels of 1.3406 and 924.81 nm wavelengths for the fifth unit and 1.3391 and 925.88 nm wavelengths for the seventh unit. Through exploring deeper, the examination of the exciton binding energy emerges as a pivotal factor, bolstering the outcomes derived from both UV–vis transition analysis and adsorption exploration. Notably, the calculated exciton binding energies of 0.120 and 0.103 eV for polythiophene units containing 5 and 7 segments, respectively, provide compelling confirmation of our findings. This convergence of data reinforces the integrity of our earlier analyses, enhancing our understanding of the intricate electronic and energetic interplay within these intricate systems. This study sheds light on the promising potential of the polythiophene/Ti-doped graphene/boron nitride nanocomposite as an efficient candidate for TC photodegradation, contributing to the advancement of sustainable environmental remediation strategies. This study was conducted theoretically; hence, experimental studies are needed to authenticate the use of the studied nanocomposites for degrading TC.

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“…The reason would be due to the fact that ZIF-8 has stronger acid sites than ZIF-67 and the former is a bifunctional catalyst containing both acidic and basic sites due to the presence of Lewis acid Zn 2+ ions and basic imidazole groups. [35][36][37] These intrinsic properties of ZIF-8 can justify the big difference in drug loading capacity of ZIF-8 compared with ZIF-67 and ZIF-90.…”

Section: Drug Loading Simulationmentioning

confidence: 99%

Experimental and molecular dynamics simulation study on the delivery of some common drugs by ZIF‐67, ZIF‐90, and ZIF‐8 zeolitic imidazolate frameworks

Sun

Keywanlu

Tayebee

2021

Applied Organom Chemis

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Anti‐seizures have been frequently used for a long time. Most of these antiepileptic drugs, which are used on a daily basis, are central nervous system depressants, and their excessive use damages the respiratory system. Therefore, in order to achieve the desired therapeutic goals, avoiding side effects and drug interactions, it is very important to use targeted medications. Among the metal–organic frameworks (MOFs), ZIF nanoparticles have several advantages such as smooth capillary flow and the slow release of drugs, circulating and preventing increased drug concentrations in plasma. Gabapentin, levetiracetam, phenytoin, and valproate are effective drugs in the treatment of epilepsy. In this investigation, the zeolitic imidazolate frameworks ZIF‐67, ZIF‐90, and ZIF‐8 are used as carriers for the above drugs, and their loading processes are evaluated. Among these MOFs, the highest loading values are attained in the case of ZIF‐8. Therefore, the latter MOF is synthesized via a new simple method and characterized by X‐ray diffraction (XRD), Fourier transform infrared (FT‐IR), scanning electron microscopy (SEM), and X‐ray photoelectron spectroscopy (XPS) techniques. Also, the release of these drugs was measured from the pores of ZIF‐8, and the slow release of these drugs indicated that the framework could be used as a suitable carrier for a wide range of antiepileptic drugs. Finally, the in vitro cytotoxicity of gabapentin‐ZIF‐8 against Hep‐G2 liver cancer cells was investigated by MTT assay. This study confirmed a significant decrease in the MTT signal compared with the untreated cells, so the drug‐loaded ZIF‐8 could reduce the metabolic activity of cancer cells. Therefore, this nanoparticle can be used as a carrier for the delivery of the studied drugs.

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Simulation of adsorption and release of doxepin onto ZIF-8 including in vitro cellular toxicity and viability

Cited by 31 publications

References 31 publications

Two-Fold Homointerpenetrated Metal–Organic Framework with the Potential for Anticancer Drug Loading Using Computational Simulations

Two-Fold Homointerpenetrated Metal–Organic Framework with the Potential for Anticancer Drug Loading Using Computational Simulations

Impact of Polythiophene ((C₄H₄S)_n; n = 3, 5, 7, 9) Units on the Adsorption, Reactivity, and Photodegradation Mechanism of Tetracycline by Ti-Doped Graphene/Boron Nitride (Ti@GP_BN) Nanocomposite Materials: Insights from Computational Study

Experimental and molecular dynamics simulation study on the delivery of some common drugs by ZIF‐67, ZIF‐90, and ZIF‐8 zeolitic imidazolate frameworks

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Simulation of adsorption and release of doxepin onto ZIF-8 including in vitro cellular toxicity and viability

Cited by 31 publications

References 31 publications

Two-Fold Homointerpenetrated Metal–Organic Framework with the Potential for Anticancer Drug Loading Using Computational Simulations

Two-Fold Homointerpenetrated Metal–Organic Framework with the Potential for Anticancer Drug Loading Using Computational Simulations

Impact of Polythiophene ((C4H4S)n; n = 3, 5, 7, 9) Units on the Adsorption, Reactivity, and Photodegradation Mechanism of Tetracycline by Ti-Doped Graphene/Boron Nitride (Ti@GP_BN) Nanocomposite Materials: Insights from Computational Study

Experimental and molecular dynamics simulation study on the delivery of some common drugs by ZIF‐67, ZIF‐90, and ZIF‐8 zeolitic imidazolate frameworks

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Product

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Impact of Polythiophene ((C₄H₄S)_n; n = 3, 5, 7, 9) Units on the Adsorption, Reactivity, and Photodegradation Mechanism of Tetracycline by Ti-Doped Graphene/Boron Nitride (Ti@GP_BN) Nanocomposite Materials: Insights from Computational Study